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]+ 176.081826 133.8
[M+Na]+ 198.063768 142.3
[M-H]- 174.067274 134.7
[M+NH4]+ 193.108373 149.6
[M+K]+ 214.037708 142.7
[M+H-H2O]+ 158.071810 125.9
[M+HCOO]- 220.072751 151.4
[M+CH3COO]- 234.088401 145.8
[M+Na-2H]- 196.049216 142.0
[M]+ 175.07400142 129.4
[M]- 175.07509858 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.