CID 684362

32385-30-1

Structural Information

Molecular Formula
C13H12O4S
SMILES
C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)CCC(=O)O
InChI
InChI=1S/C13H12O4S/c14-13(15)7-8-18(16,17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,14,15)
InChIKey
OSYQPWIOAFNQLP-UHFFFAOYSA-N
Compound name
3-naphthalen-2-ylsulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

264.04562 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.05290 155.3
[M+Na]+ 287.03484 163.4
[M-H]- 263.03834 158.5
[M+NH4]+ 282.07944 172.5
[M+K]+ 303.00878 159.4
[M+H-H2O]+ 247.04288 149.6
[M+HCOO]- 309.04382 170.5
[M+CH3COO]- 323.05947 190.2
[M+Na-2H]- 285.02029 160.6
[M]+ 264.04507 158.8
[M]- 264.04617 158.8
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