CID 510309

Ethyl 4-[(5-(1,2,3,4-tetrahydro-1-naphthalenylamino)-1,3,4-thiadiazol-2-yl)amino]tetrahydro-1(2h)-pyridinecarboxylate

Structural Information

Molecular Formula
C19H29N5O2S
SMILES
CCOC(=O)N1CCC(CC1)NC2=NN=C(S2)NC3CCCC(=C3C)C=C
InChI
InChI=1S/C19H29N5O2S/c1-4-14-7-6-8-16(13(14)3)21-18-23-22-17(27-18)20-15-9-11-24(12-10-15)19(25)26-5-2/h4,15-16H,1,5-12H2,2-3H3,(H,20,22)(H,21,23)
InChIKey
WXKIFKVLMCYJLD-UHFFFAOYSA-N
Compound name
ethyl 4-[[5-[(3-ethenyl-2-methylcyclohex-2-en-1-yl)amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.2042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.21148 193.9
[M+Na]+ 414.19342 197.0
[M-H]- 390.19692 198.5
[M+NH4]+ 409.23802 202.8
[M+K]+ 430.16736 191.7
[M+H-H2O]+ 374.20146 183.8
[M+HCOO]- 436.20240 204.6
[M+CH3COO]- 450.21805 223.0
[M+Na-2H]- 412.17887 189.6
[M]+ 391.20365 190.8
[M]- 391.20475 190.8
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.