CID 3008556

2-[1-(2,4-dimethyl-phenyl)-2-nitro-ethylsulfanyl]-ethylamine

Structural Information

Molecular Formula
C12H18N2O2S
SMILES
CC1=CC(=C(C=C1)C(C[N+](=O)[O-])SCCN)C
InChI
InChI=1S/C12H18N2O2S/c1-9-3-4-11(10(2)7-9)12(8-14(15)16)17-6-5-13/h3-4,7,12H,5-6,8,13H2,1-2H3
InChIKey
DIBDUZBGCPCTCY-UHFFFAOYSA-N
Compound name
2-[1-(2,4-dimethylphenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1089 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11618 156.3
[M+Na]+ 277.09812 161.6
[M-H]- 253.10162 159.2
[M+NH4]+ 272.14272 172.6
[M+K]+ 293.07206 153.9
[M+H-H2O]+ 237.10616 154.0
[M+HCOO]- 299.10710 174.8
[M+CH3COO]- 313.12275 192.5
[M+Na-2H]- 275.08357 157.7
[M]+ 254.10835 156.0
[M]- 254.10945 156.0
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.