CID 139594809

Dtxsid401028681

Structural Information

Molecular Formula
C14H17N3O5S
SMILES
CC1=C(C(=CC=C1)CO)N(CN2C=CC=N2)C(=O)CS(=O)(=O)O
InChI
InChI=1S/C14H17N3O5S/c1-11-4-2-5-12(8-18)14(11)17(10-16-7-3-6-15-16)13(19)9-23(20,21)22/h2-7,18H,8-10H2,1H3,(H,20,21,22)
InChIKey
DUIYKMGMOAQLIN-UHFFFAOYSA-N
Compound name
2-[2-(hydroxymethyl)-6-methyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

339.0889 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.09618 175.8
[M+Na]+ 362.07812 182.7
[M-H]- 338.08162 179.3
[M+NH4]+ 357.12272 187.7
[M+K]+ 378.05206 179.7
[M+H-H2O]+ 322.08616 168.1
[M+HCOO]- 384.08710 190.8
[M+CH3COO]- 398.10275 205.4
[M+Na-2H]- 360.06357 176.7
[M]+ 339.08835 180.3
[M]- 339.08945 180.3
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.