CID 13058454

702-12-5

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(C)OC1=CC=C(C=C1)S
InChI
InChI=1S/C9H12OS/c1-7(2)10-8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
InChIKey
LHJATWWCJZZRBU-UHFFFAOYSA-N
Compound name
4-propan-2-yloxybenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

168.06088 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 133.0
[M+Na]+ 191.05010 141.2
[M-H]- 167.05360 137.2
[M+NH4]+ 186.09470 154.4
[M+K]+ 207.02404 139.4
[M+H-H2O]+ 151.05814 127.6
[M+HCOO]- 213.05908 151.5
[M+CH3COO]- 227.07473 179.2
[M+Na-2H]- 189.03555 136.0
[M]+ 168.06033 136.3
[M]- 168.06143 136.3
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