CID 135429805

7-chloro-3,4-dihydro-1,2,3-benzotriazin-4-one

Structural Information

Molecular Formula
C7H4ClN3O
SMILES
C1=CC2=C(C=C1Cl)N=NNC2=O
InChI
InChI=1S/C7H4ClN3O/c8-4-1-2-5-6(3-4)9-11-10-7(5)12/h1-3H,(H,9,10,12)
InChIKey
HGUMEYYQEBMJOW-UHFFFAOYSA-N
Compound name
7-chloro-3H-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

37
Patents

181.00429 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.01157 131.4
[M+Na]+ 203.99351 143.7
[M-H]- 179.99701 131.1
[M+NH4]+ 199.03811 148.9
[M+K]+ 219.96745 138.2
[M+H-H2O]+ 164.00155 124.4
[M+HCOO]- 226.00249 146.7
[M+CH3COO]- 240.01814 144.7
[M+Na-2H]- 201.97896 141.6
[M]+ 181.00374 132.4
[M]- 181.00484 132.4
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

patents stripe