CID 135439220

437998-08-8

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CN
InChI
InChI=1S/C9H9N3O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5,10H2,(H,11,12,13)
InChIKey
BRVSYHWZXIPJJP-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

175.07455 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 134.7
[M+Na]+ 198.06377 144.6
[M-H]- 174.06727 135.3
[M+NH4]+ 193.10837 152.4
[M+K]+ 214.03771 140.0
[M+H-H2O]+ 158.07181 127.6
[M+HCOO]- 220.07275 155.9
[M+CH3COO]- 234.08840 147.5
[M+Na-2H]- 196.04922 143.8
[M]+ 175.07400 132.5
[M]- 175.07510 132.5
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