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]+ 363.14855 185.8
[M+Na]+ 385.13049 190.2
[M-H]- 361.13399 189.6
[M+NH4]+ 380.17509 196.8
[M+K]+ 401.10443 187.1
[M+H-H2O]+ 345.13853 176.8
[M+HCOO]- 407.13947 200.6
[M+CH3COO]- 421.15512 218.9
[M+Na-2H]- 383.11594 182.1
[M]+ 362.14072 188.8
[M]- 362.14182 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.