CID 9554787

Butyraldehyde thiosemicarbazone

Structural Information

Molecular Formula
C5H11N3S
SMILES
CCC/C=N/NC(=S)N
InChI
InChI=1S/C5H11N3S/c1-2-3-4-7-8-5(6)9/h4H,2-3H2,1H3,(H3,6,8,9)/b7-4+
InChIKey
PHSFCDXVZZLETR-QPJJXVBHSA-N
Compound name
[(E)-butylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.06737 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.07465 130.0
[M+Na]+ 168.05659 135.9
[M-H]- 144.06009 131.2
[M+NH4]+ 163.10119 151.3
[M+K]+ 184.03053 134.1
[M+H-H2O]+ 128.06463 123.7
[M+HCOO]- 190.06557 151.5
[M+CH3COO]- 204.08122 182.2
[M+Na-2H]- 166.04204 133.1
[M]+ 145.06682 129.0
[M]- 145.06792 129.0
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.