CID 2811957

Oprea1_545954

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
CC1=NN(C(=C1)NC(=O)CSCC(=O)O)C
InChI
InChI=1S/C9H13N3O3S/c1-6-3-7(12(2)11-6)10-8(13)4-16-5-9(14)15/h3H,4-5H2,1-2H3,(H,10,13)(H,14,15)
InChIKey
KGIBFBUKWNIIOG-UHFFFAOYSA-N
Compound name
2-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

243.06776 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.075036 153.3
[M+Na]+ 266.056978 161.1
[M-H]- 242.060484 153.6
[M+NH4]+ 261.101583 169.7
[M+K]+ 282.030918 158.6
[M+H-H2O]+ 226.065020 146.4
[M+HCOO]- 288.065961 169.2
[M+CH3COO]- 302.081611 190.6
[M+Na-2H]- 264.042426 152.4
[M]+ 243.06721142 156.8
[M]- 243.06830858 156.8
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.