CID 481118

Ethyl 1-(3h-benzotriazol-5-ylsulfonyl)pyrrole-2-carboxylate

Structural Information

Molecular Formula
C13H12N4O4S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=CC3=NNN=C3C=C2
InChI
InChI=1S/C13H12N4O4S/c1-2-21-13(18)12-4-3-7-17(12)22(19,20)9-5-6-10-11(8-9)15-16-14-10/h3-8H,2H2,1H3,(H,14,15,16)
InChIKey
DTDUBJWUTRYOPH-UHFFFAOYSA-N
Compound name
ethyl 1-(2H-benzotriazol-5-ylsulfonyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.05792 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.06520 172.0
[M+Na]+ 343.04714 183.5
[M-H]- 319.05064 175.4
[M+NH4]+ 338.09174 185.6
[M+K]+ 359.02108 179.4
[M+H-H2O]+ 303.05518 165.1
[M+HCOO]- 365.05612 186.8
[M+CH3COO]- 379.07177 197.7
[M+Na-2H]- 341.03259 174.2
[M]+ 320.05737 178.4
[M]- 320.05847 178.4
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.