CID 9554709

Nsc162205

Structural Information

Molecular Formula
C14H18N4S
SMILES
C1CC2=CC(=CC3=C2N(C1)CCC3)/C=N/NC(=S)N
InChI
InChI=1S/C14H18N4S/c15-14(19)17-16-9-10-7-11-3-1-5-18-6-2-4-12(8-10)13(11)18/h7-9H,1-6H2,(H3,15,17,19)/b16-9+
InChIKey
LDVLEKDNPACMEG-CXUHLZMHSA-N
Compound name
[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

274.1252 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13248 157.2
[M+Na]+ 297.11442 161.5
[M-H]- 273.11792 159.6
[M+NH4]+ 292.15902 174.2
[M+K]+ 313.08836 156.7
[M+H-H2O]+ 257.12246 149.5
[M+HCOO]- 319.12340 170.8
[M+CH3COO]- 333.13905 166.8
[M+Na-2H]- 295.09987 162.3
[M]+ 274.12465 153.1
[M]- 274.12575 153.1
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

patents stripe