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

26
Patents

236.98625 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.993526 145.6
[M+Na]+ 259.975468 156.3
[M-H]- 235.978974 147.9
[M+NH4]+ 255.020073 164.8
[M+K]+ 275.949408 152.6
[M+H-H2O]+ 219.983510 141.6
[M+HCOO]- 281.984451 157.7
[M+CH3COO]- 296.000101 182.2
[M+Na-2H]- 257.960916 146.9
[M]+ 236.98570142 151.3
[M]- 236.98679858 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