CID 10873173

Ethyl 2-[(5-chloro-2-nitro-phenyl)sulfonyl-(3-methylbut-2-enyl)amino]propanoate

Structural Information

Molecular Formula
C16H21ClN2O6S
SMILES
CCOC(=O)C(C)N(CC=C(C)C)S(=O)(=O)C1=C(C=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H21ClN2O6S/c1-5-25-16(20)12(4)18(9-8-11(2)3)26(23,24)15-10-13(17)6-7-14(15)19(21)22/h6-8,10,12H,5,9H2,1-4H3
InChIKey
XZQWMBGSFYTFKT-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-chloro-2-nitrophenyl)sulfonyl-(3-methylbut-2-enyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.08087 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08815 187.5
[M+Na]+ 427.07009 191.4
[M-H]- 403.07359 192.0
[M+NH4]+ 422.11469 198.8
[M+K]+ 443.04403 184.7
[M+H-H2O]+ 387.07813 186.1
[M+HCOO]- 449.07907 199.5
[M+CH3COO]- 463.09472 216.8
[M+Na-2H]- 425.05554 187.9
[M]+ 404.08032 193.7
[M]- 404.08142 193.7
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.