CID 47002349

1397064-37-7

Structural Information

Molecular Formula
C27H40N2S
SMILES
CCCCCCCCCCCCSC(=NCC1=CC=C(C=C1)C)NC2=CC=CC=C2
InChI
InChI=1S/C27H40N2S/c1-3-4-5-6-7-8-9-10-11-15-22-30-27(29-26-16-13-12-14-17-26)28-23-25-20-18-24(2)19-21-25/h12-14,16-21H,3-11,15,22-23H2,1-2H3,(H,28,29)
InChIKey
OBOJOQCGMMJZCX-UHFFFAOYSA-N
Compound name
dodecyl N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.29123 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.29851 209.6
[M+Na]+ 447.28045 210.6
[M-H]- 423.28395 214.9
[M+NH4]+ 442.32505 220.1
[M+K]+ 463.25439 203.2
[M+H-H2O]+ 407.28849 198.9
[M+HCOO]- 469.28943 227.0
[M+CH3COO]- 483.30508 235.7
[M+Na-2H]- 445.26590 207.6
[M]+ 424.29068 214.4
[M]- 424.29178 214.4
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.