CID 43419450

2-{[(2-nitrophenyl)methyl]sulfanyl}ethan-1-ol

Structural Information

Molecular Formula
C9H11NO3S
SMILES
C1=CC=C(C(=C1)CSCCO)[N+](=O)[O-]
InChI
InChI=1S/C9H11NO3S/c11-5-6-14-7-8-3-1-2-4-9(8)10(12)13/h1-4,11H,5-7H2
InChIKey
MJNVUOXCYDIUBX-UHFFFAOYSA-N
Compound name
2-[(2-nitrophenyl)methylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.04596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.053236 143.0
[M+Na]+ 236.035178 149.4
[M-H]- 212.038684 145.3
[M+NH4]+ 231.079783 160.6
[M+K]+ 252.009118 142.0
[M+H-H2O]+ 196.043220 141.5
[M+HCOO]- 258.044161 162.0
[M+CH3COO]- 272.059811 176.9
[M+Na-2H]- 234.020626 147.8
[M]+ 213.04541142 143.3
[M]- 213.04650858 143.3
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

patents stripe