CID 5467221

Nsc648637

Structural Information

Molecular Formula
C24H19N7O4S
SMILES
C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=C(C=C2)NC(=O)C(=O)NN3C(=O)C4=CC=CC=C4NC3=S
InChI
InChI=1S/C24H19N7O4S/c1-14(28-29-20(32)16-10-12-25-13-11-16)15-6-8-17(9-7-15)26-21(33)22(34)30-31-23(35)18-4-2-3-5-19(18)27-24(31)36/h2-13H,1H3,(H,26,33)(H,27,36)(H,29,32)(H,30,34)/b28-14+
InChIKey
HBGAIBVCUIZKKD-CCVNUDIWSA-N
Compound name
N-[4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]phenyl]-N'-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.12192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.12920 212.6
[M+Na]+ 524.11114 217.1
[M-H]- 500.11464 219.1
[M+NH4]+ 519.15574 214.4
[M+K]+ 540.08508 210.5
[M+H-H2O]+ 484.11918 201.2
[M+HCOO]- 546.12012 227.3
[M+CH3COO]- 560.13577 247.8
[M+Na-2H]- 522.09659 217.3
[M]+ 501.12137 212.6
[M]- 501.12247 212.6
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.