CID 3074724

160893-95-8

Structural Information

Molecular Formula
C10H13N3O2S
SMILES
CC1=NN=C(S1)NC2=C(CCCC2)C(=O)O
InChI
InChI=1S/C10H13N3O2S/c1-6-12-13-10(16-6)11-8-5-3-2-4-7(8)9(14)15/h2-5H2,1H3,(H,11,13)(H,14,15)
InChIKey
PNBIMFZPQSYRHT-UHFFFAOYSA-N
Compound name
2-[(5-methyl-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

239.07285 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08013 151.3
[M+Na]+ 262.06207 158.4
[M-H]- 238.06557 154.3
[M+NH4]+ 257.10667 167.6
[M+K]+ 278.03601 154.9
[M+H-H2O]+ 222.07011 143.9
[M+HCOO]- 284.07105 166.4
[M+CH3COO]- 298.08670 188.5
[M+Na-2H]- 260.04752 151.6
[M]+ 239.07230 150.1
[M]- 239.07340 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.