PubChemLite - 618076-97-4 (C27H35BrN2O4S2)

Structural Information

Molecular Formula

SMILES

CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)/C1=O

InChI

InChI=1S/C27H35BrN2O4S2/c1-2-3-11-16-29-21-15-14-19(28)18-20(21)23(25(29)33)24-26(34)30(27(35)36-24)17-12-9-7-5-4-6-8-10-13-22(31)32/h14-15,18H,2-13,16-17H2,1H3,(H,31,32)/b24-23-

InChIKey

HRBCCDYDMOTRKH-VHXPQNKSSA-N

Compound name

11-[(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic 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]+	595.12941	221.8
[M+Na]+	617.11135	230.5
[M-H]-	593.11485	226.8
[M+NH4]+	612.15595	232.3
[M+K]+	633.08529	214.6
[M+H-H2O]+	577.11939	222.4
[M+HCOO]-	639.12033	224.5
[M+CH3COO]-	653.13598	247.3
[M+Na-2H]-	615.09680	213.6
[M]+	594.12158	246.5
[M]-	594.12268	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.12941

221.8

[M+Na]+

617.11135

230.5

[M-H]-

593.11485

226.8

[M+NH4]+

612.15595

232.3

[M+K]+

633.08529

214.6

[M+H-H2O]+

577.11939

222.4

[M+HCOO]-

639.12033

224.5

[M+CH3COO]-

653.13598

247.3

[M+Na-2H]-

615.09680

213.6

[M]+

594.12158

246.5

[M]-

594.12268

246.5

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

618076-97-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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