CID 94779

2-chlorocyclohexyl 2,4-dinitrophenyl sulfide

Structural Information

Molecular Formula
C12H13ClN2O4S
SMILES
C1CCC(C(C1)SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H13ClN2O4S/c13-9-3-1-2-4-11(9)20-12-6-5-8(14(16)17)7-10(12)15(18)19/h5-7,9,11H,1-4H2
InChIKey
LTAJOOMBQCYMBL-UHFFFAOYSA-N
Compound name
1-(2-chlorocyclohexyl)sulfanyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.02844 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03572 170.2
[M+Na]+ 339.01766 173.2
[M-H]- 315.02116 175.3
[M+NH4]+ 334.06226 183.0
[M+K]+ 354.99160 160.8
[M+H-H2O]+ 299.02570 172.6
[M+HCOO]- 361.02664 182.3
[M+CH3COO]- 375.04229 192.0
[M+Na-2H]- 337.00311 173.1
[M]+ 316.02789 166.1
[M]- 316.02899 166.1
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.