CID 15680

P-tolyl sulfoxide

Structural Information

Molecular Formula
C14H14OS
SMILES
CC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C14H14OS/c1-11-3-7-13(8-4-11)16(15)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey
MJWNJEJCQHNDNM-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-methylphenyl)sulfinylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

1427
Patents

230.07654 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08382 148.3
[M+Na]+ 253.06576 157.1
[M-H]- 229.06926 155.7
[M+NH4]+ 248.11036 167.1
[M+K]+ 269.03970 152.8
[M+H-H2O]+ 213.07380 141.6
[M+HCOO]- 275.07474 167.0
[M+CH3COO]- 289.09039 190.2
[M+Na-2H]- 251.05121 150.8
[M]+ 230.07599 150.6
[M]- 230.07709 150.6
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