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 134.3
[M+Na]+ 198.06377 146.0
[M+NH4]+ 193.10837 141.2
[M+K]+ 214.03771 141.6
[M-H]- 174.06727 134.6
[M+Na-2H]- 196.04922 140.4
[M]+ 175.07400 135.9
[M]- 175.07510 135.9
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.