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]+ 350.11690 180.4
[M+Na]+ 372.09884 186.3
[M-H]- 348.10234 184.9
[M+NH4]+ 367.14344 192.4
[M+K]+ 388.07278 183.7
[M+H-H2O]+ 332.10688 171.9
[M+HCOO]- 394.10782 195.5
[M+CH3COO]- 408.12347 212.8
[M+Na-2H]- 370.08429 177.4
[M]+ 349.10907 185.5
[M]- 349.11017 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.