CID 3048694

5h-1,2,4-benzotriazepin-5-one, 1,4-dihydro-8-chloro-4-methyl-

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]+ 210.042856 138.8
[M+Na]+ 232.024798 149.4
[M-H]- 208.028304 139.6
[M+NH4]+ 227.069403 154.5
[M+K]+ 247.998738 148.6
[M+H-H2O]+ 192.032840 130.8
[M+HCOO]- 254.033781 152.0
[M+CH3COO]- 268.049431 150.8
[M+Na-2H]- 230.010246 145.9
[M]+ 209.03503142 136.4
[M]- 209.03612858 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.