CID 9571439

Nsc661439

Structural Information

Molecular Formula
C12H15N3S
SMILES
C1CC/C(=N\NC(=S)N)/C2=CC=CC=C2C1
InChI
InChI=1S/C12H15N3S/c13-12(16)15-14-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2,(H3,13,15,16)/b14-11+
InChIKey
HOKJJMKQHAEGNX-SDNWHVSQSA-N
Compound name
[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.09866 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.10594 150.7
[M+Na]+ 256.08788 153.7
[M-H]- 232.09138 156.2
[M+NH4]+ 251.13248 168.1
[M+K]+ 272.06182 154.9
[M+H-H2O]+ 216.09592 144.3
[M+HCOO]- 278.09686 168.4
[M+CH3COO]- 292.11251 161.2
[M+Na-2H]- 254.07333 154.1
[M]+ 233.09811 143.8
[M]- 233.09921 143.8
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.