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

313
Patents

196.06549 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.072766 140.1
[M+Na]+ 219.054708 149.0
[M-H]- 195.058214 144.1
[M+NH4]+ 214.099313 160.8
[M+K]+ 235.028648 145.4
[M+H-H2O]+ 179.062750 136.0
[M+HCOO]- 241.063691 157.4
[M+CH3COO]- 255.079341 184.0
[M+Na-2H]- 217.040156 145.7
[M]+ 196.06494142 142.7
[M]- 196.06603858 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