CID 3008565

2-[1-(4-chloro-3-nitro-phenyl)-2-nitro-ethyl]sulfanylethanamine

Structural Information

Molecular Formula
C10H12ClN3O4S
SMILES
C1=CC(=C(C=C1C(C[N+](=O)[O-])SCCN)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H12ClN3O4S/c11-8-2-1-7(5-9(8)14(17)18)10(6-13(15)16)19-4-3-12/h1-2,5,10H,3-4,6,12H2
InChIKey
VLDVBBKTPYZQBA-UHFFFAOYSA-N
Compound name
2-[1-(4-chloro-3-nitrophenyl)-2-nitroethyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0237 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03098 164.8
[M+Na]+ 328.01292 168.5
[M-H]- 304.01642 166.9
[M+NH4]+ 323.05752 177.7
[M+K]+ 343.98686 156.2
[M+H-H2O]+ 288.02096 167.6
[M+HCOO]- 350.02190 179.5
[M+CH3COO]- 364.03755 192.4
[M+Na-2H]- 325.99837 167.9
[M]+ 305.02315 163.4
[M]- 305.02425 163.4
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.