CID 3042169

Brn 0609418

Structural Information

Molecular Formula
C9H9N3O
SMILES
CN1C(=O)C2=CC=CC=C2N=CN1
InChI
InChI=1S/C9H9N3O/c1-12-9(13)7-4-2-3-5-8(7)10-6-11-12/h2-6H,1H3,(H,10,11)
InChIKey
BYGWXAUDSLMWAZ-UHFFFAOYSA-N
Compound name
4-methyl-3H-1,3,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.07455 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08183 133.8
[M+Na]+ 198.06377 142.3
[M-H]- 174.06727 134.7
[M+NH4]+ 193.10837 149.6
[M+K]+ 214.03771 142.7
[M+H-H2O]+ 158.07181 125.9
[M+HCOO]- 220.07275 151.4
[M+CH3COO]- 234.08840 145.8
[M+Na-2H]- 196.04922 142.0
[M]+ 175.07400 129.4
[M]- 175.07510 129.4
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

No patent data available for this compound.