CID 63571

4(3h)-quinazolinone, 3-(aminomethyl)-6-nitro-, dihydrochloride

Structural Information

Molecular Formula
C9H8N4O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)N(C=N2)CN
InChI
InChI=1S/C9H8N4O3/c10-4-12-5-11-8-2-1-6(13(15)16)3-7(8)9(12)14/h1-3,5H,4,10H2
InChIKey
DJKMKTNVHPTTNA-UHFFFAOYSA-N
Compound name
3-(aminomethyl)-6-nitroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.05965 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06693 141.3
[M+Na]+ 243.04887 150.6
[M-H]- 219.05237 143.7
[M+NH4]+ 238.09347 156.9
[M+K]+ 259.02281 143.3
[M+H-H2O]+ 203.05691 138.1
[M+HCOO]- 265.05785 165.0
[M+CH3COO]- 279.07350 184.3
[M+Na-2H]- 241.03432 151.8
[M]+ 220.05910 139.9
[M]- 220.06020 139.9
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.