CID 5842571

618077-01-3

Structural Information

Molecular Formula
C18H19BrN2O5S3
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCS(=O)(=O)O)/C1=O
InChI
InChI=1S/C18H19BrN2O5S3/c1-2-3-4-7-20-13-6-5-11(19)10-12(13)14(16(20)22)15-17(23)21(18(27)28-15)8-9-29(24,25)26/h5-6,10H,2-4,7-9H2,1H3,(H,24,25,26)/b15-14-
InChIKey
DCWYCQWYTJZHLC-PFONDFGASA-N
Compound name
2-[(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.9639 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.97118 190.4
[M+Na]+ 540.95312 189.1
[M+NH4]+ 535.99772 191.7
[M+K]+ 556.92706 189.3
[M-H]- 516.95662 188.1
[M+Na-2H]- 538.93857 187.3
[M]+ 517.96335 189.2
[M]- 517.96445 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.