CID 5354099

Semicarbazide, 1-(2-butylidene)-3-thio-

Structural Information

Molecular Formula
C5H11N3S
SMILES
CC/C(=N/NC(=S)N)/C
InChI
InChI=1S/C5H11N3S/c1-3-4(2)7-8-5(6)9/h3H2,1-2H3,(H3,6,8,9)/b7-4+
InChIKey
NCQXVINEPVAIDB-QPJJXVBHSA-N
Compound name
[(E)-butan-2-ylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

145.06737 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.07465 131.1
[M+Na]+ 168.05659 136.7
[M-H]- 144.06009 132.4
[M+NH4]+ 163.10119 152.3
[M+K]+ 184.03053 135.5
[M+H-H2O]+ 128.06463 124.9
[M+HCOO]- 190.06557 151.5
[M+CH3COO]- 204.08122 183.0
[M+Na-2H]- 166.04204 133.0
[M]+ 145.06682 129.4
[M]- 145.06792 129.4
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