CID 9589208

126281-57-0

Structural Information

Molecular Formula
C13H19N5S
SMILES
CC/C(=N/N=C(\N)/N(C1=CC=C(C=C1)C)C(=S)N)/C
InChI
InChI=1S/C13H19N5S/c1-4-10(3)16-17-12(14)18(13(15)19)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H2,14,17)(H2,15,19)/b16-10+
InChIKey
GWAJFVPENMFYAL-MHWRWJLKSA-N
Compound name
1-[(E)-N'-[(E)-butan-2-ylideneamino]carbamimidoyl]-1-(4-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1361 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14338 167.5
[M+Na]+ 300.12532 171.1
[M-H]- 276.12882 173.7
[M+NH4]+ 295.16992 183.7
[M+K]+ 316.09926 169.2
[M+H-H2O]+ 260.13336 158.5
[M+HCOO]- 322.13430 189.5
[M+CH3COO]- 336.14995 217.9
[M+Na-2H]- 298.11077 166.5
[M]+ 277.13555 166.1
[M]- 277.13665 166.1
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.