CID 3442837

1-benzotriazol-1-yl-3-chloropropan-2-one

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
C1=CC=C2C(=C1)N=NN2CC(=O)CCl
InChI
InChI=1S/C9H8ClN3O/c10-5-7(14)6-13-9-4-2-1-3-8(9)11-12-13/h1-4H,5-6H2
InChIKey
INRLHOWDOGFXJJ-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-yl)-3-chloropropan-2-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 140.7
[M+Na]+ 232.02480 152.1
[M-H]- 208.02830 141.5
[M+NH4]+ 227.06940 159.3
[M+K]+ 247.99874 147.7
[M+H-H2O]+ 192.03284 133.0
[M+HCOO]- 254.03378 158.0
[M+CH3COO]- 268.04943 154.0
[M+Na-2H]- 230.01025 147.9
[M]+ 209.03503 145.4
[M]- 209.03613 145.4
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

No patent data available for this compound.