CID 135408800

24688-36-6

Structural Information

Molecular Formula
C9H7N3O3
SMILES
CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1
InChI
InChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4H,1H3,(H,10,11,13)
InChIKey
VZHXAPYAFDFUSD-UHFFFAOYSA-N
Compound name
2-methyl-6-nitro-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

205.04874 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.056016 138.0
[M+Na]+ 228.037958 147.8
[M-H]- 204.041464 139.6
[M+NH4]+ 223.082563 154.2
[M+K]+ 244.011898 140.1
[M+H-H2O]+ 188.046000 135.5
[M+HCOO]- 250.046941 159.8
[M+CH3COO]- 264.062591 177.4
[M+Na-2H]- 226.023406 148.5
[M]+ 205.04819142 136.5
[M]- 205.04928858 136.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe