CID 66728

(2-naphthylthio)acetic acid

Structural Information

Molecular Formula
C12H10O2S
SMILES
C1=CC=C2C=C(C=CC2=C1)SCC(=O)O
InChI
InChI=1S/C12H10O2S/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)
InChIKey
VMZMOCBDKZHRGU-UHFFFAOYSA-N
Compound name
2-naphthalen-2-ylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

142
Patents

218.04015 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.04743 143.9
[M+Na]+ 241.02937 152.0
[M-H]- 217.03287 147.2
[M+NH4]+ 236.07397 163.3
[M+K]+ 257.00331 147.8
[M+H-H2O]+ 201.03741 138.2
[M+HCOO]- 263.03835 160.3
[M+CH3COO]- 277.05400 184.2
[M+Na-2H]- 239.01482 148.7
[M]+ 218.03960 146.1
[M]- 218.04070 146.1
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

No patent data available for this compound.