CID 3069639

84968-78-5

Structural Information

Molecular Formula
C13H11N3O3S
SMILES
CC1=C(C(=O)N(N1)C2=NC3=CC=CC=C3S2)CC(=O)O
InChI
InChI=1S/C13H11N3O3S/c1-7-8(6-11(17)18)12(19)16(15-7)13-14-9-4-2-3-5-10(9)20-13/h2-5,15H,6H2,1H3,(H,17,18)
InChIKey
VILKXRSPQPZRQC-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05212 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.05940 163.2
[M+Na]+ 312.04134 175.7
[M-H]- 288.04484 166.8
[M+NH4]+ 307.08594 179.4
[M+K]+ 328.01528 170.3
[M+H-H2O]+ 272.04938 157.1
[M+HCOO]- 334.05032 179.0
[M+CH3COO]- 348.06597 175.4
[M+Na-2H]- 310.02679 162.7
[M]+ 289.05157 168.3
[M]- 289.05267 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.