CID 74375

3-methylbenzoyl chloride

Structural Information

Molecular Formula
C8H7ClO
SMILES
CC1=CC(=CC=C1)C(=O)Cl
InChI
InChI=1S/C8H7ClO/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey
YHOYYHYBFSYOSQ-UHFFFAOYSA-N
Compound name
3-methylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3214
Patents

154.01854 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.02582 126.2
[M+Na]+ 177.00776 135.9
[M-H]- 153.01126 130.3
[M+NH4]+ 172.05236 148.4
[M+K]+ 192.98170 132.6
[M+H-H2O]+ 137.01580 122.1
[M+HCOO]- 199.01674 146.1
[M+CH3COO]- 213.03239 175.3
[M+Na-2H]- 174.99321 132.8
[M]+ 154.01799 128.3
[M]- 154.01909 128.3
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

patents stripe