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]+ 210.042856 140.7
[M+Na]+ 232.024798 152.1
[M-H]- 208.028304 141.5
[M+NH4]+ 227.069403 159.3
[M+K]+ 247.998738 147.7
[M+H-H2O]+ 192.032840 133.0
[M+HCOO]- 254.033781 158.0
[M+CH3COO]- 268.049431 154.0
[M+Na-2H]- 230.010246 147.9
[M]+ 209.03503142 145.4
[M]- 209.03612858 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.