CID 13767186

2-tert-butylbenzoyl chloride

Structural Information

Molecular Formula
C11H13ClO
SMILES
CC(C)(C)C1=CC=CC=C1C(=O)Cl
InChI
InChI=1S/C11H13ClO/c1-11(2,3)9-7-5-4-6-8(9)10(12)13/h4-7H,1-3H3
InChIKey
ZQOZLLNCVHPQMV-UHFFFAOYSA-N
Compound name
2-tert-butylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

345
Patents

196.06549 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07277 140.1
[M+Na]+ 219.05471 149.0
[M-H]- 195.05821 144.1
[M+NH4]+ 214.09931 160.8
[M+K]+ 235.02865 145.4
[M+H-H2O]+ 179.06275 136.0
[M+HCOO]- 241.06369 157.4
[M+CH3COO]- 255.07934 184.0
[M+Na-2H]- 217.04016 145.7
[M]+ 196.06494 142.7
[M]- 196.06604 142.7
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