CID 7380

4-tert-butyl-2-chlorophenol

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

367
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

literature stripe

Patent stripe

patents stripe