CID 107597

N-tosyl-l-aspartic acid

Structural Information

Molecular Formula
C11H13NO6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C11H13NO6S/c1-7-2-4-8(5-3-7)19(17,18)12-9(11(15)16)6-10(13)14/h2-5,9,12H,6H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKey
SVCQSZKHLAERDL-VIFPVBQESA-N
Compound name
(2S)-2-[(4-methylphenyl)sulfonylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

287.04636 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05364 159.4
[M+Na]+ 310.03558 164.5
[M-H]- 286.03908 160.1
[M+NH4]+ 305.08018 173.0
[M+K]+ 326.00952 162.2
[M+H-H2O]+ 270.04362 153.2
[M+HCOO]- 332.04456 173.2
[M+CH3COO]- 346.06021 194.7
[M+Na-2H]- 308.02103 160.5
[M]+ 287.04581 161.3
[M]- 287.04691 161.3
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

patents stripe