CID 139291839

2-[2-[2,6-dimethyl-n-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid

Structural Information

Molecular Formula
C16H19N3O4S
SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)CC(=O)O
InChI
InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKey
DYCHUHSHQIYFAI-UHFFFAOYSA-N
Compound name
2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

0
Patents

349.10962 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.116896 180.4
[M+Na]+ 372.098838 186.3
[M-H]- 348.102344 184.9
[M+NH4]+ 367.143443 192.4
[M+K]+ 388.072778 183.7
[M+H-H2O]+ 332.106880 171.9
[M+HCOO]- 394.107821 195.5
[M+CH3COO]- 408.123471 212.8
[M+Na-2H]- 370.084286 177.4
[M]+ 349.10907142 185.5
[M]- 349.11016858 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.