CID 3471471

2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C12H13Cl2NO3S
SMILES
CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C12H13Cl2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKey
FSUHFQWXNRHQLC-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.99933 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00661 164.3
[M+Na]+ 343.98855 171.3
[M-H]- 319.99205 166.4
[M+NH4]+ 339.03315 179.6
[M+K]+ 359.96249 165.5
[M+H-H2O]+ 303.99659 160.6
[M+HCOO]- 365.99753 170.8
[M+CH3COO]- 380.01318 203.2
[M+Na-2H]- 341.97400 162.6
[M]+ 320.99878 169.7
[M]- 320.99988 169.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.