CID 5354105

Heptanal, 3-thiosemicarbazone

Structural Information

Molecular Formula
C8H17N3S
SMILES
CCCCCC/C=N/NC(=S)N
InChI
InChI=1S/C8H17N3S/c1-2-3-4-5-6-7-10-11-8(9)12/h7H,2-6H2,1H3,(H3,9,11,12)/b10-7+
InChIKey
IYQJJMCEAOEWJO-JXMROGBWSA-N
Compound name
[(E)-heptylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

187.11432 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.12160 143.0
[M+Na]+ 210.10354 147.6
[M-H]- 186.10704 143.6
[M+NH4]+ 205.14814 162.6
[M+K]+ 226.07748 145.1
[M+H-H2O]+ 170.11158 136.1
[M+HCOO]- 232.11252 163.5
[M+CH3COO]- 246.12817 191.3
[M+Na-2H]- 208.08899 144.6
[M]+ 187.11377 143.1
[M]- 187.11487 143.1
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

No patent data available for this compound.