CID 139597475

Bas 479 gsh

Structural Information

Molecular Formula
C17H22N4O3S
SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CSCC(C(=O)O)N
InChI
InChI=1S/C17H22N4O3S/c1-12-5-3-6-13(2)16(12)21(11-20-8-4-7-19-20)15(22)10-25-9-14(18)17(23)24/h3-8,14H,9-11,18H2,1-2H3,(H,23,24)
InChIKey
VLQWNRYKOPAZHX-UHFFFAOYSA-N
Compound name
2-amino-3-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

362.14127 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14855 184.3
[M+Na]+ 385.13049 191.5
[M+NH4]+ 380.17509 188.7
[M+K]+ 401.10443 188.2
[M-H]- 361.13399 185.3
[M+Na-2H]- 383.11594 187.6
[M]+ 362.14072 185.5
[M]- 362.14182 185.5
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.