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

17
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

literature stripe

Patent stripe

patents stripe