CID 116615

Benzenecarbothioic acid, 4-heptyl-, s-(4-cyanophenyl) ester

Structural Information

Molecular Formula
C21H23NOS
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N
InChI
InChI=1S/C21H23NOS/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3
InChIKey
SEDZRFGIMHTHDW-UHFFFAOYSA-N
Compound name
S-(4-cyanophenyl) 4-heptylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.15002 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15730 187.0
[M+Na]+ 360.13924 195.6
[M-H]- 336.14274 192.3
[M+NH4]+ 355.18384 199.9
[M+K]+ 376.11318 188.2
[M+H-H2O]+ 320.14728 172.6
[M+HCOO]- 382.14822 200.1
[M+CH3COO]- 396.16387 220.4
[M+Na-2H]- 358.12469 185.6
[M]+ 337.14947 185.9
[M]- 337.15057 185.9
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.