CID 9589204

126281-55-8

Structural Information

Molecular Formula
C12H16ClN5S
SMILES
CC/C(=N/N=C(\N)/N(C1=CC=C(C=C1)Cl)C(=S)N)/C
InChI
InChI=1S/C12H16ClN5S/c1-3-8(2)16-17-11(14)18(12(15)19)10-6-4-9(13)5-7-10/h4-7H,3H2,1-2H3,(H2,14,17)(H2,15,19)/b16-8+
InChIKey
HEPQMOIVXPGIJO-LZYBPNLTSA-N
Compound name
1-[(E)-N'-[(E)-butan-2-ylideneamino]carbamimidoyl]-1-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.08148 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08876 171.2
[M+Na]+ 320.07070 175.9
[M-H]- 296.07420 177.5
[M+NH4]+ 315.11530 187.5
[M+K]+ 336.04464 172.3
[M+H-H2O]+ 280.07874 163.6
[M+HCOO]- 342.07968 189.1
[M+CH3COO]- 356.09533 218.5
[M+Na-2H]- 318.05615 170.1
[M]+ 297.08093 171.6
[M]- 297.08203 171.6
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.