CID 71758707

4-(chlorosulfonyl)-1-ethyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C7H8ClNO4S
SMILES
CCN1C=C(C=C1C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C7H8ClNO4S/c1-2-9-4-5(14(8,12)13)3-6(9)7(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKey
MCCVITQSMUEWFR-UHFFFAOYSA-N
Compound name
4-chlorosulfonyl-1-ethylpyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

236.98625 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.99353 145.6
[M+Na]+ 259.97547 156.3
[M-H]- 235.97897 147.9
[M+NH4]+ 255.02007 164.8
[M+K]+ 275.94941 152.6
[M+H-H2O]+ 219.98351 141.6
[M+HCOO]- 281.98445 157.7
[M+CH3COO]- 296.00010 182.2
[M+Na-2H]- 257.96092 146.9
[M]+ 236.98570 151.3
[M]- 236.98680 151.3
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