CID 3060869

1h-pyrazole-4-acetic acid, 1-(2-benzothiazolyl)-3,5-dimethyl-

Structural Information

Molecular Formula
C14H13N3O2S
SMILES
CC1=C(C(=NN1C2=NC3=CC=CC=C3S2)C)CC(=O)O
InChI
InChI=1S/C14H13N3O2S/c1-8-10(7-13(18)19)9(2)17(16-8)14-15-11-5-3-4-6-12(11)20-14/h3-6H,7H2,1-2H3,(H,18,19)
InChIKey
OIYKCMXAZBIMGW-UHFFFAOYSA-N
Compound name
2-[1-(1,3-benzothiazol-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.07285 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08013 164.5
[M+Na]+ 310.06207 177.1
[M-H]- 286.06557 169.3
[M+NH4]+ 305.10667 181.7
[M+K]+ 326.03601 172.3
[M+H-H2O]+ 270.07011 158.0
[M+HCOO]- 332.07105 181.2
[M+CH3COO]- 346.08670 177.2
[M+Na-2H]- 308.04752 163.7
[M]+ 287.07230 171.1
[M]- 287.07340 171.1
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.