CID 11057135

2-[(2-amino-5-chloro-phenyl)sulfonyl-(3-methylbut-2-enyl)amino]propanoic acid

Structural Information

Molecular Formula
C14H19ClN2O4S
SMILES
CC(C(=O)O)N(CC=C(C)C)S(=O)(=O)C1=C(C=CC(=C1)Cl)N
InChI
InChI=1S/C14H19ClN2O4S/c1-9(2)6-7-17(10(3)14(18)19)22(20,21)13-8-11(15)4-5-12(13)16/h4-6,8,10H,7,16H2,1-3H3,(H,18,19)
InChIKey
HBAQTBHMXSPUKG-UHFFFAOYSA-N
Compound name
2-[(2-amino-5-chlorophenyl)sulfonyl-(3-methylbut-2-enyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0754 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08268 175.2
[M+Na]+ 369.06462 180.8
[M-H]- 345.06812 178.4
[M+NH4]+ 364.10922 188.8
[M+K]+ 385.03856 176.9
[M+H-H2O]+ 329.07266 169.8
[M+HCOO]- 391.07360 185.6
[M+CH3COO]- 405.08925 213.8
[M+Na-2H]- 367.05007 173.0
[M]+ 346.07485 179.3
[M]- 346.07595 179.3
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.