CID 3059665

76979-57-2

Structural Information

Molecular Formula
C18H15ClN6O5
SMILES
C1=CC(=CC=C1NC(=O)NC(=O)CNCN2C=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H15ClN6O5/c19-11-1-3-12(4-2-11)22-18(28)23-16(26)8-20-9-24-10-21-15-6-5-13(25(29)30)7-14(15)17(24)27/h1-7,10,20H,8-9H2,(H2,22,23,26,28)
InChIKey
SEVFUUTUFAWAGE-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)carbamoyl]-2-[(6-nitro-4-oxoquinazolin-3-yl)methylamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.07925 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.08653 191.4
[M+Na]+ 453.06847 196.1
[M-H]- 429.07197 196.2
[M+NH4]+ 448.11307 197.7
[M+K]+ 469.04241 187.4
[M+H-H2O]+ 413.07651 185.8
[M+HCOO]- 475.07745 209.8
[M+CH3COO]- 489.09310 225.4
[M+Na-2H]- 451.05392 199.5
[M]+ 430.07870 192.5
[M]- 430.07980 192.5
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.