CID 464837

173908-10-6

Structural Information

Molecular Formula
C12H10N2O6S
SMILES
COC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O6S/c1-20-12(15)10-6-4-8-13(10)21(18,19)11-7-3-2-5-9(11)14(16)17/h2-8H,1H3
InChIKey
WCBRSPMAVVVPKN-UHFFFAOYSA-N
Compound name
methyl 1-(2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.02597 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.03325 166.2
[M+Na]+ 333.01519 173.7
[M-H]- 309.01869 172.7
[M+NH4]+ 328.05979 180.5
[M+K]+ 348.98913 167.2
[M+H-H2O]+ 293.02323 163.7
[M+HCOO]- 355.02417 185.3
[M+CH3COO]- 369.03982 191.8
[M+Na-2H]- 331.00064 171.2
[M]+ 310.02542 169.0
[M]- 310.02652 169.0
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.