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

7
Patents

209.03558 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.042856 141.0
[M+Na]+ 232.024798 152.5
[M-H]- 208.028304 141.8
[M+NH4]+ 227.069403 159.6
[M+K]+ 247.998738 148.0
[M+H-H2O]+ 192.032840 133.3
[M+HCOO]- 254.033781 158.3
[M+CH3COO]- 268.049431 154.3
[M+Na-2H]- 230.010246 148.2
[M]+ 209.03503142 145.6
[M]- 209.03612858 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