CID 135499526

(3z)-5-bromo-3-[(z)-[3-butyl-4-(4-nitrophenyl)thiazol-2-ylidene]hydrazono]indolin-2-one

Structural Information

Molecular Formula
C21H18BrN5O3S
SMILES
CCCCN\1C(=CS/C1=N\N=C/2\C3=C(C=CC(=C3)Br)NC2=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H18BrN5O3S/c1-2-3-10-26-18(13-4-7-15(8-5-13)27(29)30)12-31-21(26)25-24-19-16-11-14(22)6-9-17(16)23-20(19)28/h4-9,11-12H,2-3,10H2,1H3,(H,23,24,28)/b25-21-
InChIKey
XXDWKVRVPMKVOH-DAFNUICNSA-N
Compound name
(3Z)-5-bromo-3-[(Z)-[3-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-1H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.03137 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.03865 203.3
[M+Na]+ 522.02059 213.0
[M-H]- 498.02409 215.8
[M+NH4]+ 517.06519 216.0
[M+K]+ 537.99453 195.4
[M+H-H2O]+ 482.02863 204.3
[M+HCOO]- 544.02957 221.6
[M+CH3COO]- 558.04522 231.3
[M+Na-2H]- 520.00604 206.4
[M]+ 499.03082 223.3
[M]- 499.03192 223.3
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.