PubChemLite - Dtxsid90884694 (C31H29N2S2)

Structural Information

Molecular Formula

SMILES

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CC)C=C4N(C5=C(S4)C=CC6=CC=CC=C65)CC

InChI

InChI=1S/C31H29N2S2/c1-4-21(19-28-32(5-2)30-24-13-9-7-11-22(24)15-17-26(30)34-28)20-29-33(6-3)31-25-14-10-8-12-23(25)16-18-27(31)35-29/h7-20H,4-6H2,1-3H3/q+1

InChIKey

NJBVDEJLRLUZDI-UHFFFAOYSA-N

Compound name

1-ethyl-2-[2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]benzo[e][1,3]benzothiazole

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]+	494.18450	222.8
[M+Na]+	516.16644	233.8
[M-H]-	492.16994	230.9
[M+NH4]+	511.21104	236.3
[M+K]+	532.14038	218.4
[M+H-H2O]+	476.17448	218.1
[M+HCOO]-	538.17542	230.2
[M+CH3COO]-	552.19107	230.6
[M+Na-2H]-	514.15189	222.3
[M]+	493.17667	229.2
[M]-	493.17777	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.18450

222.8

[M+Na]+

516.16644

233.8

[M-H]-

492.16994

230.9

[M+NH4]+

511.21104

236.3

[M+K]+

532.14038

218.4

[M+H-H2O]+

476.17448

218.1

[M+HCOO]-

538.17542

230.2

[M+CH3COO]-

552.19107

230.6

[M+Na-2H]-

514.15189

222.3

[M]+

493.17667

229.2

[M]-

493.17777

229.2

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

Dtxsid90884694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe