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

224
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

literature stripe

Patent stripe

patents stripe