CID 3073870

1h-pyrrole-1-ethanethiol, 2-(2-chlorophenyl)-5-methyl-

Structural Information

Molecular Formula
C13H14ClNS
SMILES
CC1=CC=C(N1CCS)C2=CC=CC=C2Cl
InChI
InChI=1S/C13H14ClNS/c1-10-6-7-13(15(10)8-9-16)11-4-2-3-5-12(11)14/h2-7,16H,8-9H2,1H3
InChIKey
AUVVDCDMIWKAJF-UHFFFAOYSA-N
Compound name
2-[2-(2-chlorophenyl)-5-methylpyrrol-1-yl]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.05354 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.06082 154.2
[M+Na]+ 274.04276 165.4
[M-H]- 250.04626 160.6
[M+NH4]+ 269.08736 174.2
[M+K]+ 290.01670 159.4
[M+H-H2O]+ 234.05080 148.2
[M+HCOO]- 296.05174 168.7
[M+CH3COO]- 310.06739 167.6
[M+Na-2H]- 272.02821 154.2
[M]+ 251.05299 159.7
[M]- 251.05409 159.7
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.