CID 3772668

1-(3-chloropropionyl)-1h-benzotriazole

Structural Information

Molecular Formula
C9H8ClN3O
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)CCCl
InChI
InChI=1S/C9H8ClN3O/c10-6-5-9(14)13-8-4-2-1-3-7(8)11-12-13/h1-4H,5-6H2
InChIKey
HSMGLVQSVHKLFX-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-yl)-3-chloropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

209.03558 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04286 141.0
[M+Na]+ 232.02480 152.5
[M-H]- 208.02830 141.8
[M+NH4]+ 227.06940 159.6
[M+K]+ 247.99874 148.0
[M+H-H2O]+ 192.03284 133.3
[M+HCOO]- 254.03378 158.3
[M+CH3COO]- 268.04943 154.3
[M+Na-2H]- 230.01025 148.2
[M]+ 209.03503 145.6
[M]- 209.03613 145.6
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

patents stripe