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
4
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]+ 363.148546 185.8
[M+Na]+ 385.130488 190.2
[M-H]- 361.133994 189.6
[M+NH4]+ 380.175093 196.8
[M+K]+ 401.104428 187.1
[M+H-H2O]+ 345.138530 176.8
[M+HCOO]- 407.139471 200.6
[M+CH3COO]- 421.155121 218.9
[M+Na-2H]- 383.115936 182.1
[M]+ 362.14072142 188.8
[M]- 362.14181858 188.8
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.