CID 16227040

1-methyl-5-(trichloroacetyl)-1h-pyrrole-3-sulfonyl chloride

Structural Information

Molecular Formula
C7H5Cl4NO3S
SMILES
CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C7H5Cl4NO3S/c1-12-3-4(16(11,14)15)2-5(12)6(13)7(8,9)10/h2-3H,1H3
InChIKey
RHFRYNZCFXKAIO-UHFFFAOYSA-N
Compound name
1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

322.87442 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.88170 163.7
[M+Na]+ 345.86364 174.1
[M-H]- 321.86714 165.0
[M+NH4]+ 340.90824 179.9
[M+K]+ 361.83758 169.2
[M+H-H2O]+ 305.87168 161.2
[M+HCOO]- 367.87262 159.7
[M+CH3COO]- 381.88827 198.2
[M+Na-2H]- 343.84909 163.0
[M]+ 322.87387 168.1
[M]- 322.87497 168.1
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