CID 5278340

Ethyl 4-[5-chloro-2-(3-methylbut-2-enylamino)phenyl]sulfonyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylate

Structural Information

Molecular Formula
C23H29ClN2O4S
SMILES
CCOC(=O)C1=CN(C=C1S(=O)(=O)C2=C(C=CC(=C2)Cl)NCC=C(C)C)CC=C(C)C
InChI
InChI=1S/C23H29ClN2O4S/c1-6-30-23(27)19-14-26(12-10-17(4)5)15-22(19)31(28,29)21-13-18(24)7-8-20(21)25-11-9-16(2)3/h7-10,13-15,25H,6,11-12H2,1-5H3
InChIKey
VNUPZBOCMFTLMQ-UHFFFAOYSA-N
Compound name
ethyl 4-[5-chloro-2-(3-methylbut-2-enylamino)phenyl]sulfonyl-1-(3-methylbut-2-enyl)pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.15366 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.16094 212.3
[M+Na]+ 487.14288 218.6
[M-H]- 463.14638 218.0
[M+NH4]+ 482.18748 222.7
[M+K]+ 503.11682 212.0
[M+H-H2O]+ 447.15092 205.4
[M+HCOO]- 509.15186 221.6
[M+CH3COO]- 523.16751 233.3
[M+Na-2H]- 485.12833 206.6
[M]+ 464.15311 220.8
[M]- 464.15421 220.8
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.