CID 514855

Benzonitrile, 2-(4-(methylthio)phenoxy)-5-nitro-

Structural Information

Molecular Formula
C14H10N2O3S
SMILES
CSC1=CC=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H10N2O3S/c1-20-13-5-3-12(4-6-13)19-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKey
ZTHFIRNKHYQYSO-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

286.0412 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.04848 172.8
[M+Na]+ 309.03042 182.5
[M-H]- 285.03392 178.9
[M+NH4]+ 304.07502 186.4
[M+K]+ 325.00436 173.7
[M+H-H2O]+ 269.03846 162.8
[M+HCOO]- 331.03940 189.2
[M+CH3COO]- 345.05505 204.8
[M+Na-2H]- 307.01587 175.6
[M]+ 286.04065 169.2
[M]- 286.04175 169.2
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.