CID 11821049

1-[(e)-[(e)-3-(4-chlorophenyl)-1-methyl-prop-2-enylidene]amino]-2-methyl-isothiourea

Structural Information

Molecular Formula
C12H14ClN3S
SMILES
C/C(=N\N=C(\N)/SC)/C=C/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H14ClN3S/c1-9(15-16-12(14)17-2)3-4-10-5-7-11(13)8-6-10/h3-8H,1-2H3,(H2,14,16)/b4-3+,15-9+
InChIKey
OTTPMALIOIRXRP-BJIYECEJSA-N
Compound name
methyl N'-[(E)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.0597 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06698 161.7
[M+Na]+ 290.04892 168.3
[M-H]- 266.05242 167.3
[M+NH4]+ 285.09352 179.9
[M+K]+ 306.02286 163.0
[M+H-H2O]+ 250.05696 155.1
[M+HCOO]- 312.05790 179.0
[M+CH3COO]- 326.07355 204.6
[M+Na-2H]- 288.03437 162.4
[M]+ 267.05915 163.9
[M]- 267.06025 163.9
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.