CID 464781

173908-22-0

Structural Information

Molecular Formula
C12H9ClN2O6S
SMILES
COC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H9ClN2O6S/c1-21-12(16)10-3-2-6-14(10)22(19,20)11-7-8(15(17)18)4-5-9(11)13/h2-7H,1H3
InChIKey
VJGYRNSWUBMQNB-UHFFFAOYSA-N
Compound name
methyl 1-(2-chloro-5-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.99428 172.6
[M+Na]+ 366.97622 181.0
[M-H]- 342.97972 179.3
[M+NH4]+ 362.02082 186.5
[M+K]+ 382.95016 173.3
[M+H-H2O]+ 326.98426 171.1
[M+HCOO]- 388.98520 187.0
[M+CH3COO]- 403.00085 196.7
[M+Na-2H]- 364.96167 176.5
[M]+ 343.98645 177.8
[M]- 343.98755 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.