CID 75481746

2-[4-(sulfanylmethyl)phenyl]acetic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
C1=CC(=CC=C1CC(=O)O)CS
InChI
InChI=1S/C9H10O2S/c10-9(11)5-7-1-3-8(6-12)4-2-7/h1-4,12H,5-6H2,(H,10,11)
InChIKey
ITOZYMILMGZLBR-UHFFFAOYSA-N
Compound name
2-[4-(sulfanylmethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

182.04015 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 137.3
[M+Na]+ 205.02937 149.2
[M+NH4]+ 200.07397 146.0
[M+K]+ 221.00331 141.4
[M-H]- 181.03287 139.0
[M+Na-2H]- 203.01482 143.0
[M]+ 182.03960 139.9
[M]- 182.04070 139.9
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