CID 167741009

Ethyl 4-(chlorosulfonyl)-2,5-dimethyl-1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H12ClNO4S
SMILES
CCOC(=O)C1=C(NC(=C1S(=O)(=O)Cl)C)C
InChI
InChI=1S/C9H12ClNO4S/c1-4-15-9(12)7-5(2)11-6(3)8(7)16(10,13)14/h11H,4H2,1-3H3
InChIKey
BPLWOWJPEOHRTQ-UHFFFAOYSA-N
Compound name
ethyl 4-chlorosulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.01755 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02483 153.9
[M+Na]+ 288.00677 164.7
[M-H]- 264.01027 156.3
[M+NH4]+ 283.05137 172.4
[M+K]+ 303.98071 160.6
[M+H-H2O]+ 248.01481 150.0
[M+HCOO]- 310.01575 165.4
[M+CH3COO]- 324.03140 188.7
[M+Na-2H]- 285.99222 153.7
[M]+ 265.01700 160.7
[M]- 265.01810 160.7
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.