PubChemLite - D-102 dye (C37H30N2O3S2)

Structural Information

Molecular Formula

SMILES

C1CC2C(C1)N(C3=C2C=C(C=C3)/C=C\4/C(=O)N(C(=S)S4)CC(=O)O)C5=CC=C(C=C5)C=C(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C37H30N2O3S2/c40-35(41)23-38-36(42)34(44-37(38)43)22-25-16-19-33-31(21-25)29-12-7-13-32(29)39(33)28-17-14-24(15-18-28)20-30(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-22,29,32H,7,12-13,23H2,(H,40,41)/b34-22-

InChIKey

XGMCROHUTRXETK-VQNDASPWSA-N

Compound name

2-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	615.17708	247.9
[M+Na]+	637.15902	253.6
[M-H]-	613.16252	261.2
[M+NH4]+	632.20362	254.6
[M+K]+	653.13296	244.8
[M+H-H2O]+	597.16706	242.3
[M+HCOO]-	659.16800	251.6
[M+CH3COO]-	673.18365	252.6
[M+Na-2H]-	635.14447	236.2
[M]+	614.16925	248.3
[M]-	614.17035	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.17708

247.9

[M+Na]+

637.15902

253.6

[M-H]-

613.16252

261.2

[M+NH4]+

632.20362

254.6

[M+K]+

653.13296

244.8

[M+H-H2O]+

597.16706

242.3

[M+HCOO]-

659.16800

251.6

[M+CH3COO]-

673.18365

252.6

[M+Na-2H]-

635.14447

236.2

[M]+

614.16925

248.3

[M]-

614.17035

248.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

D-102 dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe