CID 3048694

Brn 0517386

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
CN1C=NNC2=C(C1=O)C=CC(=C2)Cl
InChI
InChI=1S/C9H8ClN3O/c1-13-5-11-12-8-4-6(10)2-3-7(8)9(13)14/h2-5,12H,1H3
InChIKey
PJFUVZJKQKVBPJ-UHFFFAOYSA-N
Compound name
8-chloro-4-methyl-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.03558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04286 138.7
[M+Na]+ 232.02480 151.5
[M+NH4]+ 227.06940 145.8
[M+K]+ 247.99874 146.5
[M-H]- 208.02830 139.1
[M+Na-2H]- 230.01025 144.8
[M]+ 209.03503 140.8
[M]- 209.03613 140.8
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.