CID 9570369

Crotonaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C5H9N3S
SMILES
C/C=C/C=N/NC(=S)N
InChI
InChI=1S/C5H9N3S/c1-2-3-4-7-8-5(6)9/h2-4H,1H3,(H3,6,8,9)/b3-2+,7-4+
InChIKey
OWTTWSQTSRNFHY-AOGGBPEJSA-N
Compound name
[(E)-[(E)-but-2-enylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

143.05171 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.05899 129.3
[M+Na]+ 166.04093 135.5
[M-H]- 142.04443 130.6
[M+NH4]+ 161.08553 150.7
[M+K]+ 182.01487 133.2
[M+H-H2O]+ 126.04897 123.2
[M+HCOO]- 188.04991 150.9
[M+CH3COO]- 202.06556 180.6
[M+Na-2H]- 164.02638 132.4
[M]+ 143.05116 127.5
[M]- 143.05226 127.5
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

patents stripe