CID 11292191

Azd1981

Structural Information

Molecular Formula
C19H17ClN2O3S
SMILES
CC1=C(C2=C(C=CC=C2N1CC(=O)O)NC(=O)C)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
InChIKey
JWYIGNODXSRKGP-UHFFFAOYSA-N
Compound name
2-[4-acetamido-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

241
Patents

388.06485 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.07213 188.7
[M+Na]+ 411.05407 199.0
[M-H]- 387.05757 195.1
[M+NH4]+ 406.09867 202.9
[M+K]+ 427.02801 192.1
[M+H-H2O]+ 371.06211 182.4
[M+HCOO]- 433.06305 200.9
[M+CH3COO]- 447.07870 218.2
[M+Na-2H]- 409.03952 187.5
[M]+ 388.06430 196.8
[M]- 388.06540 196.8
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.