CID 2727522

Oprea1_066842

Structural Information

Molecular Formula
C16H18N4OS
SMILES
CC1=CC(=C(C(=O)N1NC(=S)NC2CC3CC2C=C3)C#N)C
InChI
InChI=1S/C16H18N4OS/c1-9-5-10(2)20(15(21)13(9)8-17)19-16(22)18-14-7-11-3-4-12(14)6-11/h3-5,11-12,14H,6-7H2,1-2H3,(H2,18,19,22)
InChIKey
VWKOBUUFMRRSNF-UHFFFAOYSA-N
Compound name
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

314.12012 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.127396 182.0
[M+Na]+ 337.109338 193.1
[M-H]- 313.112844 186.8
[M+NH4]+ 332.153943 199.3
[M+K]+ 353.083278 186.2
[M+H-H2O]+ 297.117380 169.5
[M+HCOO]- 359.118321 195.6
[M+CH3COO]- 373.133971 191.5
[M+Na-2H]- 335.094786 179.9
[M]+ 314.11957142 179.0
[M]- 314.12066858 179.0
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.