CID 737145

3-chloromethyl-benzamide

Structural Information

Molecular Formula
C8H8ClNO
SMILES
C1=CC(=CC(=C1)C(=O)N)CCl
InChI
InChI=1S/C8H8ClNO/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey
OOYATKQQGVPYQR-UHFFFAOYSA-N
Compound name
3-(chloromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

169.02943 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.036706 132.3
[M+Na]+ 192.018648 141.0
[M-H]- 168.022154 135.7
[M+NH4]+ 187.063253 153.2
[M+K]+ 207.992588 137.3
[M+H-H2O]+ 152.026690 127.7
[M+HCOO]- 214.027631 152.5
[M+CH3COO]- 228.043281 179.4
[M+Na-2H]- 190.004096 137.8
[M]+ 169.02888142 132.5
[M]- 169.02997858 132.5
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