CID 97038

2,4,6-trimethylbenzoyl chloride

Structural Information

Molecular Formula
C10H11ClO
SMILES
CC1=CC(=C(C(=C1)C)C(=O)Cl)C
InChI
InChI=1S/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
InChIKey
UKRQMDIFLKHCRO-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1414
Patents

182.04984 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.057116 133.7
[M+Na]+ 205.039058 144.4
[M-H]- 181.042564 138.2
[M+NH4]+ 200.083663 155.4
[M+K]+ 221.012998 140.7
[M+H-H2O]+ 165.047100 129.8
[M+HCOO]- 227.048041 152.9
[M+CH3COO]- 241.063691 183.6
[M+Na-2H]- 203.024506 137.9
[M]+ 182.04929142 137.3
[M]- 182.05038858 137.3
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