CID 53464768

1372762-53-2

Structural Information

Molecular Formula
C17H13NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC(=C3)/C=C/C(=O)O
InChI
InChI=1S/C17H13NO4S/c19-17(20)9-7-13-6-8-16-14(12-13)10-11-18(16)23(21,22)15-4-2-1-3-5-15/h1-12H,(H,19,20)/b9-7+
InChIKey
TUAZQHVEGHPVSA-VQHVLOKHSA-N
Compound name
(E)-3-[1-(benzenesulfonyl)indol-5-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

327.05652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06380 173.1
[M+Na]+ 350.04574 186.2
[M+NH4]+ 345.09034 179.7
[M+K]+ 366.01968 180.0
[M-H]- 326.04924 174.7
[M+Na-2H]- 348.03119 179.7
[M]+ 327.05597 175.9
[M]- 327.05707 175.9
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