CID 464720

173908-20-8

Structural Information

Molecular Formula
C17H20ClN3O6S
SMILES
CCN(CC)CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H20ClN3O6S/c1-3-19(4-2)10-11-27-17(22)15-6-5-9-20(15)28(25,26)16-12-13(18)7-8-14(16)21(23)24/h5-9,12H,3-4,10-11H2,1-2H3
InChIKey
WBVCXCZYDJYUPR-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.07614 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.08342 198.1
[M+Na]+ 452.06536 203.3
[M-H]- 428.06886 205.1
[M+NH4]+ 447.10996 208.7
[M+K]+ 468.03930 195.8
[M+H-H2O]+ 412.07340 195.1
[M+HCOO]- 474.07434 212.2
[M+CH3COO]- 488.08999 219.5
[M+Na-2H]- 450.05081 200.1
[M]+ 429.07559 205.4
[M]- 429.07669 205.4
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.