CID 6091812

618076-95-2

Structural Information

Molecular Formula
C19H19BrN2O4S2
SMILES
CCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCCC(=O)O)/C1=O
InChI
InChI=1S/C19H19BrN2O4S2/c1-2-3-8-21-13-7-6-11(20)10-12(13)15(17(21)25)16-18(26)22(19(27)28-16)9-4-5-14(23)24/h6-7,10H,2-5,8-9H2,1H3,(H,23,24)/b16-15-
InChIKey
FPMRJNOJZSIUHH-NXVVXOECSA-N
Compound name
4-[(5Z)-5-(5-bromo-1-butyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.99695 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.00423 190.7
[M+Na]+ 504.98617 203.2
[M-H]- 480.98967 197.4
[M+NH4]+ 500.03077 205.7
[M+K]+ 520.96011 188.6
[M+H-H2O]+ 464.99421 192.7
[M+HCOO]- 526.99515 196.0
[M+CH3COO]- 541.01080 226.4
[M+Na-2H]- 502.97162 185.7
[M]+ 481.99640 213.4
[M]- 481.99750 213.4
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.