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
4
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 183.3
[M+Na]+ 388.09377 189.7
[M-H]- 364.09727 188.0
[M+NH4]+ 383.13837 194.6
[M+K]+ 404.06771 187.2
[M+H-H2O]+ 348.10181 175.3
[M+HCOO]- 410.10275 198.3
[M+CH3COO]- 424.11840 213.7
[M+Na-2H]- 386.07922 182.8
[M]+ 365.10400 189.1
[M]- 365.10510 189.1
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.