CID 4404595

2,4-dinitrophenyl m-tolyl sulfide

Structural Information

Molecular Formula
C13H10N2O4S
SMILES
CC1=CC(=CC=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O4S/c1-9-3-2-4-11(7-9)20-13-6-5-10(14(16)17)8-12(13)15(18)19/h2-8H,1H3
InChIKey
ZFUXCPNPTZFIDB-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)sulfanyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.03613 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04341 163.9
[M+Na]+ 313.02535 169.4
[M-H]- 289.02885 170.6
[M+NH4]+ 308.06995 177.3
[M+K]+ 328.99929 157.2
[M+H-H2O]+ 273.03339 164.6
[M+HCOO]- 335.03433 184.2
[M+CH3COO]- 349.04998 190.3
[M+Na-2H]- 311.01080 169.5
[M]+ 290.03558 162.0
[M]- 290.03668 162.0
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.