CID 4348610

101414-55-5

Structural Information

Molecular Formula
C14H12N2O3S
SMILES
COC(=NSC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=CC=C2
InChI
InChI=1S/C14H12N2O3S/c1-19-14(11-5-3-2-4-6-11)15-20-13-9-7-12(8-10-13)16(17)18/h2-10H,1H3
InChIKey
FMYWSIKFECHZDS-UHFFFAOYSA-N
Compound name
methyl N-(4-nitrophenyl)sulfanylbenzenecarboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.05685 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.06413 163.0
[M+Na]+ 311.04607 168.3
[M-H]- 287.04957 170.8
[M+NH4]+ 306.09067 178.0
[M+K]+ 327.02001 160.8
[M+H-H2O]+ 271.05411 159.0
[M+HCOO]- 333.05505 184.9
[M+CH3COO]- 347.07070 196.3
[M+Na-2H]- 309.03152 168.3
[M]+ 288.05630 163.8
[M]- 288.05740 163.8
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.