CID 81799

Benzene, 2,4-dinitro-1-[(phenylmethyl)thio]-

Structural Information

Molecular Formula
C13H10N2O4S
SMILES
C1=CC=C(C=C1)CSC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O4S/c16-14(17)11-6-7-13(12(8-11)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
DLJPDAHCABYQTO-UHFFFAOYSA-N
Compound name
1-benzylsulfanyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

290.03613 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04341 164.2
[M+Na]+ 313.02535 168.9
[M-H]- 289.02885 170.6
[M+NH4]+ 308.06995 177.3
[M+K]+ 328.99929 156.7
[M+H-H2O]+ 273.03339 164.8
[M+HCOO]- 335.03433 184.6
[M+CH3COO]- 349.04998 189.2
[M+Na-2H]- 311.01080 170.3
[M]+ 290.03558 161.9
[M]- 290.03668 161.9
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