CID 16074454

Alanine, n-[(5-chloro-2-nitrophenyl)sulfonyl]-n-(3-methyl-2-butenyl)-

Structural Information

Molecular Formula
C14H17ClN2O6S
SMILES
CC(C(=O)O)N(CC=C(C)C)S(=O)(=O)C1=C(C=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H17ClN2O6S/c1-9(2)6-7-16(10(3)14(18)19)24(22,23)13-8-11(15)4-5-12(13)17(20)21/h4-6,8,10H,7H2,1-3H3,(H,18,19)
InChIKey
GSVIJSNALRLOBV-UHFFFAOYSA-N
Compound name
2-[(5-chloro-2-nitrophenyl)sulfonyl-(3-methylbut-2-enyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.0496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.05688 177.4
[M+Na]+ 399.03882 181.5
[M-H]- 375.04232 180.7
[M+NH4]+ 394.08342 188.9
[M+K]+ 415.01276 174.4
[M+H-H2O]+ 359.04686 176.5
[M+HCOO]- 421.04780 188.5
[M+CH3COO]- 435.06345 209.1
[M+Na-2H]- 397.02427 178.3
[M]+ 376.04905 181.1
[M]- 376.05015 181.1
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.