CID 4187039

123892-38-6

Structural Information

Molecular Formula
C6H7NO3S
SMILES
CS(=O)(=O)N1C=CC=C1C=O
InChI
InChI=1S/C6H7NO3S/c1-11(9,10)7-4-2-3-6(7)5-8/h2-5H,1H3
InChIKey
NHOBBIVFUQBEMI-UHFFFAOYSA-N
Compound name
1-methylsulfonylpyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

173.01466 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.02194 132.7
[M+Na]+ 196.00388 143.6
[M-H]- 172.00738 136.2
[M+NH4]+ 191.04848 154.3
[M+K]+ 211.97782 141.8
[M+H-H2O]+ 156.01192 127.7
[M+HCOO]- 218.01286 152.1
[M+CH3COO]- 232.02851 173.8
[M+Na-2H]- 193.98933 136.7
[M]+ 173.01411 137.1
[M]- 173.01521 137.1
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

patents stripe