CID 180503

Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C23H32N2S2
SMILES
CCCCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)C
InChI
InChI=1S/C23H32N2S2/c1-4-5-6-7-8-16-26-23(25-22-10-9-15-24-17-22)27-18-20-11-13-21(14-12-20)19(2)3/h9-15,17,19H,4-8,16,18H2,1-3H3
InChIKey
RHUROUFPNYQFHS-UHFFFAOYSA-N
Compound name
1-heptylsulfanyl-1-[(4-propan-2-ylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.20068 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20796 195.7
[M+Na]+ 423.18990 199.4
[M-H]- 399.19340 200.3
[M+NH4]+ 418.23450 206.6
[M+K]+ 439.16384 191.9
[M+H-H2O]+ 383.19794 185.9
[M+HCOO]- 445.19888 205.7
[M+CH3COO]- 459.21453 226.2
[M+Na-2H]- 421.17535 193.0
[M]+ 400.20013 200.6
[M]- 400.20123 200.6
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.