CID 706765

2-(benzylthio)-5-nitrobenzonitrile

Structural Information

Molecular Formula
C14H10N2O2S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H10N2O2S/c15-9-12-8-13(16(17)18)6-7-14(12)19-10-11-4-2-1-3-5-11/h1-8H,10H2
InChIKey
UVENNUQTKADSQA-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

270.0463 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05358 170.1
[M+Na]+ 293.03552 179.4
[M-H]- 269.03902 176.0
[M+NH4]+ 288.08012 184.2
[M+K]+ 309.00946 170.0
[M+H-H2O]+ 253.04356 160.2
[M+HCOO]- 315.04450 186.4
[M+CH3COO]- 329.06015 202.0
[M+Na-2H]- 291.02097 173.3
[M]+ 270.04575 165.1
[M]- 270.04685 165.1
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

patents stripe