CID 53464768

3-(1-benzenesulfonyl-1h-indol-5-yl)-acrylic acid

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 174.9
[M+Na]+ 350.04574 184.9
[M-H]- 326.04924 180.9
[M+NH4]+ 345.09034 190.1
[M+K]+ 366.01968 179.1
[M+H-H2O]+ 310.05378 168.2
[M+HCOO]- 372.05472 191.5
[M+CH3COO]- 386.07037 200.2
[M+Na-2H]- 348.03119 178.2
[M]+ 327.05597 179.6
[M]- 327.05707 179.6
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