CID 3074727

160893-98-1

Structural Information

Molecular Formula
C17H19N3O3S
SMILES
CCOC1=CC=CC=C1C2=NN=C(S2)NC3=C(CCCC3)C(=O)O
InChI
InChI=1S/C17H19N3O3S/c1-2-23-14-10-6-4-8-12(14)15-19-20-17(24-15)18-13-9-5-3-7-11(13)16(21)22/h4,6,8,10H,2-3,5,7,9H2,1H3,(H,18,20)(H,21,22)
InChIKey
YSNOZZZDWRAZSF-UHFFFAOYSA-N
Compound name
2-[[5-(2-ethoxyphenyl)-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

345.11472 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12200 178.3
[M+Na]+ 368.10394 184.2
[M-H]- 344.10744 184.2
[M+NH4]+ 363.14854 189.8
[M+K]+ 384.07788 179.2
[M+H-H2O]+ 328.11198 169.3
[M+HCOO]- 390.11292 192.8
[M+CH3COO]- 404.12857 208.7
[M+Na-2H]- 366.08939 177.4
[M]+ 345.11417 178.9
[M]- 345.11527 178.9
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.