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]+ 302.095776 166.4
[M+Na]+ 324.077718 172.8
[M-H]- 300.081224 172.4
[M+NH4]+ 319.122323 179.7
[M+K]+ 340.051658 167.6
[M+H-H2O]+ 284.085760 157.8
[M+HCOO]- 346.086701 181.5
[M+CH3COO]- 360.102351 176.6
[M+Na-2H]- 322.063166 167.0
[M]+ 301.08795142 164.6
[M]- 301.08904858 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.