CID 6293132

618076-91-8

Structural Information

Molecular Formula
C17H17BrN2O5S3
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCS(=O)(=O)O)/C1=O
InChI
InChI=1S/C17H17BrN2O5S3/c1-2-3-6-19-12-5-4-10(18)9-11(12)13(15(19)21)14-16(22)20(17(26)27-14)7-8-28(23,24)25/h4-5,9H,2-3,6-8H2,1H3,(H,23,24,25)/b14-13-
InChIKey
ISNWBAISYPUDME-YPKPFQOOSA-N
Compound name
2-[(5Z)-5-(5-bromo-1-butyl-2-oxoindol-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

503.9483 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.95558 186.7
[M+Na]+ 526.93752 185.6
[M+NH4]+ 521.98212 188.1
[M+K]+ 542.91146 186.0
[M-H]- 502.94102 184.5
[M+Na-2H]- 524.92297 183.8
[M]+ 503.94775 185.6
[M]- 503.94885 185.6
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.