CID 365394

1-(4-chlorophenyl)sulfanyl-2-nitrobenzene

Structural Information

Molecular Formula
C12H8ClNO2S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H8ClNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKey
QDZAHNHWJFQWDL-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)sulfanyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

264.99643 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.00371 153.8
[M+Na]+ 287.98565 161.9
[M-H]- 263.98915 160.7
[M+NH4]+ 283.03025 170.7
[M+K]+ 303.95959 152.3
[M+H-H2O]+ 247.99369 152.2
[M+HCOO]- 309.99463 170.0
[M+CH3COO]- 324.01028 187.4
[M+Na-2H]- 285.97110 158.7
[M]+ 264.99588 155.6
[M]- 264.99698 155.6
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