CID 99752

73927-08-9

Structural Information

Molecular Formula
C12H14ClNO2S
SMILES
C1CCC(C(C1)SC2=CC=CC(=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H14ClNO2S/c13-11-6-1-2-7-12(11)17-10-5-3-4-9(8-10)14(15)16/h3-5,8,11-12H,1-2,6-7H2
InChIKey
VGGJONRPYFOQNS-UHFFFAOYSA-N
Compound name
1-(2-chlorocyclohexyl)sulfanyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.04337 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05065 157.8
[M+Na]+ 294.03259 162.8
[M-H]- 270.03609 163.6
[M+NH4]+ 289.07719 174.2
[M+K]+ 310.00653 154.0
[M+H-H2O]+ 254.04063 156.4
[M+HCOO]- 316.04157 169.8
[M+CH3COO]- 330.05722 188.4
[M+Na-2H]- 292.01804 160.0
[M]+ 271.04282 155.4
[M]- 271.04392 155.4
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.