CID 376977

4548-56-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

264.99643 Da
Monoisotopic Mass

4.3
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