CID 11821050

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

Structural Information

Molecular Formula
C14H19N3OS
SMILES
CCOC1=CC=C(C=C1)/C=C/C(=N/N=C(/N)\SC)/C
InChI
InChI=1S/C14H19N3OS/c1-4-18-13-9-7-12(8-10-13)6-5-11(2)16-17-14(15)19-3/h5-10H,4H2,1-3H3,(H2,15,17)/b6-5+,16-11+
InChIKey
PRCUVOARHFRCTN-QBUDEFGCSA-N
Compound name
methyl N'-[(E)-[(E)-4-(4-ethoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.12488 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13216 166.4
[M+Na]+ 300.11410 171.4
[M-H]- 276.11760 171.6
[M+NH4]+ 295.15870 183.2
[M+K]+ 316.08804 167.9
[M+H-H2O]+ 260.12214 158.1
[M+HCOO]- 322.12308 187.8
[M+CH3COO]- 336.13873 209.0
[M+Na-2H]- 298.09955 166.8
[M]+ 277.12433 168.7
[M]- 277.12543 168.7
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.