CID 3039935

(4-(1,1-dimethylethyl)phenyl)methyl pentyl 3-pyridinylcarbonimidodithioate

Structural Information

Molecular Formula
C22H30N2S2
SMILES
CCCCCSC(=NC1=CN=CC=C1)SCC2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C22H30N2S2/c1-5-6-7-15-25-21(24-20-9-8-14-23-16-20)26-17-18-10-12-19(13-11-18)22(2,3)4/h8-14,16H,5-7,15,17H2,1-4H3
InChIKey
OYNHJZKJGWQTLZ-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methylsulfanyl]-1-pentylsulfanyl-N-pyridin-3-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.18503 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19231 193.4
[M+Na]+ 409.17425 198.3
[M-H]- 385.17775 198.5
[M+NH4]+ 404.21885 205.2
[M+K]+ 425.14819 191.0
[M+H-H2O]+ 369.18229 184.1
[M+HCOO]- 431.18323 203.4
[M+CH3COO]- 445.19888 222.3
[M+Na-2H]- 407.15970 192.8
[M]+ 386.18448 198.0
[M]- 386.18558 198.0
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.