CID 3074726

1-cyclohexene-1-carboxylic acid, 2-((5-phenyl-1,3,4-thiadiazol-2-yl)amino)-

Structural Information

Molecular Formula
C15H15N3O2S
SMILES
C1CCC(=C(C1)C(=O)O)NC2=NN=C(S2)C3=CC=CC=C3
InChI
InChI=1S/C15H15N3O2S/c19-14(20)11-8-4-5-9-12(11)16-15-18-17-13(21-15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,16,18)(H,19,20)
InChIKey
FZGCQAVHZGWHHC-UHFFFAOYSA-N
Compound name
2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0885 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09578 166.4
[M+Na]+ 324.07772 172.8
[M-H]- 300.08122 172.4
[M+NH4]+ 319.12232 179.7
[M+K]+ 340.05166 167.6
[M+H-H2O]+ 284.08576 157.8
[M+HCOO]- 346.08670 181.5
[M+CH3COO]- 360.10235 176.6
[M+Na-2H]- 322.06317 167.0
[M]+ 301.08795 164.6
[M]- 301.08905 164.6
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.