CID 2757252

(4-tert-butylphenyl)methanethiol

Structural Information

Molecular Formula
C11H16S
SMILES
CC(C)(C)C1=CC=C(C=C1)CS
InChI
InChI=1S/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
InChIKey
UIYKSYBJKIMANV-UHFFFAOYSA-N
Compound name
(4-tert-butylphenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

414
Patents

180.09727 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.10455 138.5
[M+Na]+ 203.08649 146.9
[M-H]- 179.08999 142.8
[M+NH4]+ 198.13109 159.9
[M+K]+ 219.06043 144.1
[M+H-H2O]+ 163.09453 133.5
[M+HCOO]- 225.09547 155.7
[M+CH3COO]- 239.11112 182.2
[M+Na-2H]- 201.07194 142.3
[M]+ 180.09672 141.3
[M]- 180.09782 141.3
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