CID 9574280

Nsc642636

Structural Information

Molecular Formula
C34H25N7O3S
SMILES
CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)/C(=N/NC(=O)C5=CC=NC=C5)/C=C/C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C34H25N7O3S/c1-23-32(29(37-38-33(42)27-18-20-35-21-19-27)17-14-24-12-15-28(16-13-24)41(43)44)45-34(36-23)40-31(26-10-6-3-7-11-26)22-30(39-40)25-8-4-2-5-9-25/h2-22H,1H3,(H,38,42)/b17-14+,37-29+
InChIKey
BLTDODXXLCRXRD-BVVZBFNZSA-N
Compound name
N-[(E)-[(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-nitrophenyl)prop-2-enylidene]amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.17395 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.18123 240.3
[M+Na]+ 634.16317 243.0
[M-H]- 610.16667 256.0
[M+NH4]+ 629.20777 238.3
[M+K]+ 650.13711 230.4
[M+H-H2O]+ 594.17121 230.6
[M+HCOO]- 656.17215 257.7
[M+CH3COO]- 670.18780 255.8
[M+Na-2H]- 632.14862 241.3
[M]+ 611.17340 240.2
[M]- 611.17450 240.2
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.