CID 3005910

3-nitro-4'-butylthiobenzanilide

Structural Information

Molecular Formula
C17H18N2O2S
SMILES
CCCCC1=CC=C(C=C1)NC(=S)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H18N2O2S/c1-2-3-5-13-8-10-15(11-9-13)18-17(22)14-6-4-7-16(12-14)19(20)21/h4,6-12H,2-3,5H2,1H3,(H,18,22)
InChIKey
TWEODHCUTMMMJN-UHFFFAOYSA-N
Compound name
N-(4-butylphenyl)-3-nitrobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.1089 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11618 172.0
[M+Na]+ 337.09812 176.5
[M-H]- 313.10162 178.1
[M+NH4]+ 332.14272 185.5
[M+K]+ 353.07206 166.9
[M+H-H2O]+ 297.10616 168.1
[M+HCOO]- 359.10710 191.2
[M+CH3COO]- 373.12275 202.4
[M+Na-2H]- 335.08357 174.7
[M]+ 314.10835 171.2
[M]- 314.10945 171.2
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.