CID 41839

Brn 0496380

Structural Information

Molecular Formula
C19H18ClNO2S
SMILES
CCSC(C1=CC=CC=C1Cl)C2=C(N(C3=CC=CC=C32)C)C(=O)O
InChI
InChI=1S/C19H18ClNO2S/c1-3-24-18(12-8-4-6-10-14(12)20)16-13-9-5-7-11-15(13)21(2)17(16)19(22)23/h4-11,18H,3H2,1-2H3,(H,22,23)
InChIKey
VYUYTWRZNURHBU-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenyl)-ethylsulfanylmethyl]-1-methylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.07468 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.08196 182.1
[M+Na]+ 382.06390 192.5
[M-H]- 358.06740 188.2
[M+NH4]+ 377.10850 197.7
[M+K]+ 398.03784 185.4
[M+H-H2O]+ 342.07194 175.9
[M+HCOO]- 404.07288 193.0
[M+CH3COO]- 418.08853 193.2
[M+Na-2H]- 380.04935 180.5
[M]+ 359.07413 189.8
[M]- 359.07523 189.8
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.