CID 2139254

618077-03-5

Structural Information

Molecular Formula
C19H19BrN2O4S2
SMILES
CCCCCN1C2=C(C=C(C=C2)Br)/C(=C/3\C(=O)N(C(=S)S3)CCC(=O)O)/C1=O
InChI
InChI=1S/C19H19BrN2O4S2/c1-2-3-4-8-21-13-6-5-11(20)10-12(13)15(17(21)25)16-18(26)22(19(27)28-16)9-7-14(23)24/h5-6,10H,2-4,7-9H2,1H3,(H,23,24)/b16-15-
InChIKey
OWMLLUFPBUVIOH-NXVVXOECSA-N
Compound name
3-[(5Z)-5-(5-bromo-2-oxo-1-pentylindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.99695 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.00423 192.6
[M+Na]+ 504.98617 191.9
[M+NH4]+ 500.03077 194.2
[M+K]+ 520.96011 192.6
[M-H]- 480.98967 191.0
[M+Na-2H]- 502.97162 189.3
[M]+ 481.99640 191.2
[M]- 481.99750 191.2
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.