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
1
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]+ 342.148206 178.2
[M+Na]+ 364.130148 181.8
[M-H]- 340.133654 182.2
[M+NH4]+ 359.174753 191.1
[M+K]+ 380.104088 181.0
[M+H-H2O]+ 324.138190 170.6
[M+HCOO]- 386.139131 193.8
[M+CH3COO]- 400.154781 221.7
[M+Na-2H]- 362.115596 175.6
[M]+ 341.14038142 180.8
[M]- 341.14147858 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.