CID 100486

63931-68-0

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
CN1C=NNC2=C(C1=O)C=C(C=C2)Cl
InChI
InChI=1S/C9H8ClN3O/c1-13-5-11-12-8-3-2-6(10)4-7(8)9(13)14/h2-5,12H,1H3
InChIKey
KWNOMDPHYHUDFS-UHFFFAOYSA-N
Compound name
7-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 138.8
[M+Na]+ 232.02480 149.4
[M-H]- 208.02830 139.6
[M+NH4]+ 227.06940 154.5
[M+K]+ 247.99874 148.6
[M+H-H2O]+ 192.03284 130.8
[M+HCOO]- 254.03378 152.0
[M+CH3COO]- 268.04943 150.8
[M+Na-2H]- 230.01025 145.9
[M]+ 209.03503 136.4
[M]- 209.03613 136.4
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.