CID 3060958

78373-11-2

Structural Information

Molecular Formula
C17H13N3O5
SMILES
CC1=NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N1C3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C17H13N3O5/c1-10-18-15-9-13(20(23)24)7-8-14(15)16(21)19(10)12-5-3-11(4-6-12)17(22)25-2/h3-9H,1-2H3
InChIKey
FKNYHQOUUOAANU-UHFFFAOYSA-N
Compound name
methyl 4-(2-methyl-7-nitro-4-oxoquinazolin-3-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0855 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09278 175.2
[M+Na]+ 362.07472 183.8
[M-H]- 338.07822 181.1
[M+NH4]+ 357.11932 185.9
[M+K]+ 378.04866 175.9
[M+H-H2O]+ 322.08276 169.6
[M+HCOO]- 384.08370 196.1
[M+CH3COO]- 398.09935 206.2
[M+Na-2H]- 360.06017 182.1
[M]+ 339.08495 177.3
[M]- 339.08605 177.4
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.