CID 139595812

Dtxsid701028680

Structural Information

Molecular Formula
C16H19N3O5S
SMILES
CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CS(=O)(=O)CC(=O)O
InChI
InChI=1S/C16H19N3O5S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-25(23,24)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22)
InChIKey
KSASICQOQRWULF-UHFFFAOYSA-N
Compound name
2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

365.10455 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11183 182.2
[M+Na]+ 388.09377 190.2
[M+NH4]+ 383.13837 185.6
[M+K]+ 404.06771 187.9
[M-H]- 364.09727 181.3
[M+Na-2H]- 386.07922 185.7
[M]+ 365.10400 183.0
[M]- 365.10510 183.0
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.