CID 514856

78940-69-9

Structural Information

Molecular Formula
C14H10N2O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C14H10N2O5S/c1-22(19,20)13-5-3-12(4-6-13)21-14-7-2-11(16(17)18)8-10(14)9-15/h2-8H,1H3
InChIKey
QECMNWRMFRQXCB-UHFFFAOYSA-N
Compound name
2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

318.03104 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03832 183.2
[M+Na]+ 341.02026 192.8
[M-H]- 317.02376 189.5
[M+NH4]+ 336.06486 195.3
[M+K]+ 356.99420 184.8
[M+H-H2O]+ 301.02830 173.2
[M+HCOO]- 363.02924 198.7
[M+CH3COO]- 377.04489 207.2
[M+Na-2H]- 339.00571 187.2
[M]+ 318.03049 180.1
[M]- 318.03159 180.1
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.