CID 3555174

782462-71-9

Structural Information

Molecular Formula
C12H16ClNO3S
SMILES
CC1=CC(=C(N1C2CCS(=O)(=O)C2)C)C(=O)CCl
InChI
InChI=1S/C12H16ClNO3S/c1-8-5-11(12(15)6-13)9(2)14(8)10-3-4-18(16,17)7-10/h5,10H,3-4,6-7H2,1-2H3
InChIKey
ASJUFHKRTIOKKA-UHFFFAOYSA-N
Compound name
2-chloro-1-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05396 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06124 161.7
[M+Na]+ 312.04318 172.7
[M-H]- 288.04668 168.5
[M+NH4]+ 307.08778 183.6
[M+K]+ 328.01712 168.4
[M+H-H2O]+ 272.05122 158.1
[M+HCOO]- 334.05216 174.7
[M+CH3COO]- 348.06781 195.8
[M+Na-2H]- 310.02863 158.6
[M]+ 289.05341 167.3
[M]- 289.05451 167.3
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

No patent data available for this compound.