CID 6474589

Isovaleraldehyde, thiosemicarbazone

Structural Information

Molecular Formula
C6H13N3S
SMILES
CC(C)C/C=N/NC(=S)N
InChI
InChI=1S/C6H13N3S/c1-5(2)3-4-8-9-6(7)10/h4-5H,3H2,1-2H3,(H3,7,9,10)/b8-4+
InChIKey
LXINIHQPLNZOPZ-XBXARRHUSA-N
Compound name
[(E)-3-methylbutylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

159.08302 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.09030 135.5
[M+Na]+ 182.07224 140.6
[M-H]- 158.07574 136.6
[M+NH4]+ 177.11684 156.2
[M+K]+ 198.04618 139.2
[M+H-H2O]+ 142.08028 129.1
[M+HCOO]- 204.08122 155.6
[M+CH3COO]- 218.09687 186.1
[M+Na-2H]- 180.05769 136.9
[M]+ 159.08247 134.2
[M]- 159.08357 134.2
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.