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]+ 255.116176 156.3
[M+Na]+ 277.098118 161.6
[M-H]- 253.101624 159.2
[M+NH4]+ 272.142723 172.6
[M+K]+ 293.072058 153.9
[M+H-H2O]+ 237.106160 154.0
[M+HCOO]- 299.107101 174.8
[M+CH3COO]- 313.122751 192.5
[M+Na-2H]- 275.083566 157.7
[M]+ 254.10835142 156.0
[M]- 254.10944858 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.