CID 6161582

Nsc632031

Structural Information

Molecular Formula
C29H23ClN4O3
SMILES
C1=CC=C(C=C1)C(C#N)/C(=N/NC(=O)C2=CC3=CC=CC=C3C=C2O)/CCC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C29H23ClN4O3/c30-22-10-12-23(13-11-22)32-28(36)15-14-26(25(18-31)19-6-2-1-3-7-19)33-34-29(37)24-16-20-8-4-5-9-21(20)17-27(24)35/h1-13,16-17,25,35H,14-15H2,(H,32,36)(H,34,37)/b33-26+
InChIKey
WGEZIBBZWASWKM-MHTZHOPKSA-N
Compound name
N-[(E)-[5-(4-chloroanilino)-1-cyano-5-oxo-1-phenylpentan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.14587 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.15315 234.1
[M+Na]+ 533.13509 239.8
[M-H]- 509.13859 240.1
[M+NH4]+ 528.17969 238.8
[M+K]+ 549.10903 230.1
[M+H-H2O]+ 493.14313 217.6
[M+HCOO]- 555.14407 246.0
[M+CH3COO]- 569.15972 254.0
[M+Na-2H]- 531.12054 232.6
[M]+ 510.14532 229.5
[M]- 510.14642 229.5
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.