CID 172872001

Ab-mdmsba

Structural Information

Molecular Formula
C15H23N3O4S
SMILES
CC1=C(C=C(C=C1)C(=O)N[C@@H](C(C)C)C(=O)N)S(=O)(=O)N(C)C
InChI
InChI=1S/C15H23N3O4S/c1-9(2)13(14(16)19)17-15(20)11-7-6-10(3)12(8-11)23(21,22)18(4)5/h6-9,13H,1-5H3,(H2,16,19)(H,17,20)/t13-/m0/s1
InChIKey
KYNAATZHNRULED-ZDUSSCGKSA-N
Compound name
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-(dimethylsulfamoyl)-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

341.14093 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14821 178.2
[M+Na]+ 364.13015 181.8
[M-H]- 340.13365 182.2
[M+NH4]+ 359.17475 191.1
[M+K]+ 380.10409 181.0
[M+H-H2O]+ 324.13819 170.6
[M+HCOO]- 386.13913 193.8
[M+CH3COO]- 400.15478 221.7
[M+Na-2H]- 362.11560 175.6
[M]+ 341.14038 180.8
[M]- 341.14148 180.8
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.