CID 13499472

4-tert-butyl-3-chlorophenol

Structural Information

Molecular Formula
C10H13ClO
SMILES
CC(C)(C)C1=C(C=C(C=C1)O)Cl
InChI
InChI=1S/C10H13ClO/c1-10(2,3)8-5-4-7(12)6-9(8)11/h4-6,12H,1-3H3
InChIKey
XXZNDRDKECUZMB-UHFFFAOYSA-N
Compound name
4-tert-butyl-3-chlorophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

184.06549 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.072766 137.2
[M+Na]+ 207.054708 147.0
[M-H]- 183.058214 140.2
[M+NH4]+ 202.099313 158.2
[M+K]+ 223.028648 143.0
[M+H-H2O]+ 167.062750 133.7
[M+HCOO]- 229.063691 154.1
[M+CH3COO]- 243.079341 179.5
[M+Na-2H]- 205.040156 143.3
[M]+ 184.06494142 139.2
[M]- 184.06603858 139.2
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