CID 818903

90724-50-8

Structural Information

Molecular Formula
C6H7NOS
SMILES
CSC1=CC=C(N1)C=O
InChI
InChI=1S/C6H7NOS/c1-9-6-3-2-5(4-8)7-6/h2-4,7H,1H3
InChIKey
QFCLPWSKYKUTBY-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-1H-pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

141.02484 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.032116 126.2
[M+Na]+ 164.014058 136.1
[M-H]- 140.017564 128.0
[M+NH4]+ 159.058663 148.6
[M+K]+ 179.987998 133.3
[M+H-H2O]+ 124.022100 121.1
[M+HCOO]- 186.023041 144.9
[M+CH3COO]- 200.038691 168.5
[M+Na-2H]- 161.999506 128.8
[M]+ 141.02429142 127.8
[M]- 141.02538858 127.8
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

No patent data available for this compound.