CID 5897985

Nsc622391

Structural Information

Molecular Formula
C31H24N6O5S
SMILES
C1=CC=C2C(=C1)C=CC(=C2C(=O)N/N=C(\CCCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-])/C(C#N)C4=NC5=CC=CC=C5S4)O
InChI
InChI=1S/C31H24N6O5S/c32-18-23(31-34-25-11-3-4-13-27(25)43-31)24(12-6-14-28(39)33-20-8-5-9-21(17-20)37(41)42)35-36-30(40)29-22-10-2-1-7-19(22)15-16-26(29)38/h1-5,7-11,13,15-17,23,38H,6,12,14H2,(H,33,39)(H,36,40)/b35-24+
InChIKey
RHUVOUDVROSABB-JWHWKPFMSA-N
Compound name
N-[(E)-[1-(1,3-benzothiazol-2-yl)-1-cyano-6-(3-nitroanilino)-6-oxohexan-2-ylidene]amino]-2-hydroxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1529 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.16018 252.0
[M+Na]+ 615.14212 254.3
[M-H]- 591.14562 257.2
[M+NH4]+ 610.18672 252.8
[M+K]+ 631.11606 242.6
[M+H-H2O]+ 575.15016 238.4
[M+HCOO]- 637.15110 262.7
[M+CH3COO]- 651.16675 260.0
[M+Na-2H]- 613.12757 253.2
[M]+ 592.15235 246.8
[M]- 592.15345 246.8
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.