CID 11821051

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

Structural Information

Molecular Formula
C24H39N3OS
SMILES
CCCCCCCCCCCCOC1=CC=C(C=C1)/C=C/C(=N/N=C(/N)\SC)/C
InChI
InChI=1S/C24H39N3OS/c1-4-5-6-7-8-9-10-11-12-13-20-28-23-18-16-22(17-19-23)15-14-21(2)26-27-24(25)29-3/h14-19H,4-13,20H2,1-3H3,(H2,25,27)/b15-14+,26-21+
InChIKey
PEXOFLIFBXXLKQ-ZNNDOPIPSA-N
Compound name
methyl N'-[(E)-[(E)-4-(4-dodecoxyphenyl)but-3-en-2-ylidene]amino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.28137 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.28865 209.2
[M+Na]+ 440.27059 209.7
[M-H]- 416.27409 212.3
[M+NH4]+ 435.31519 220.2
[M+K]+ 456.24453 204.0
[M+H-H2O]+ 400.27863 198.9
[M+HCOO]- 462.27957 227.3
[M+CH3COO]- 476.29522 238.8
[M+Na-2H]- 438.25604 204.9
[M]+ 417.28082 215.0
[M]- 417.28192 215.0
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.