CID 3005907

3-methyl-4'-butylthiobenzanilide

Structural Information

Molecular Formula
C18H21NS
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=CC=CC(=C2)C
InChI
InChI=1S/C18H21NS/c1-3-4-7-15-9-11-17(12-10-15)19-18(20)16-8-5-6-14(2)13-16/h5-6,8-13H,3-4,7H2,1-2H3,(H,19,20)
InChIKey
DOPHNKHOMYHUPN-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-3-methylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.13947 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.14675 166.6
[M+Na]+ 306.12869 172.9
[M-H]- 282.13219 173.0
[M+NH4]+ 301.17329 182.9
[M+K]+ 322.10263 166.8
[M+H-H2O]+ 266.13673 158.8
[M+HCOO]- 328.13767 184.6
[M+CH3COO]- 342.15332 204.2
[M+Na-2H]- 304.11414 167.5
[M]+ 283.13892 168.0
[M]- 283.14002 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.