CID 3008569

2-[1-(2-chloro-5-nitro-phenyl)-2-nitro-butyl]sulfanylethanamine

Structural Information

Molecular Formula
C12H16ClN3O4S
SMILES
CCC(C(C1=C(C=CC(=C1)[N+](=O)[O-])Cl)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C12H16ClN3O4S/c1-2-11(16(19)20)12(21-6-5-14)9-7-8(15(17)18)3-4-10(9)13/h3-4,7,11-12H,2,5-6,14H2,1H3
InChIKey
AUXFVBBMXKVDFW-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-5-nitrophenyl)-2-nitrobutyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.055 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06228 173.2
[M+Na]+ 356.04422 175.8
[M-H]- 332.04772 175.0
[M+NH4]+ 351.08882 184.9
[M+K]+ 372.01816 163.6
[M+H-H2O]+ 316.05226 175.9
[M+HCOO]- 378.05320 186.4
[M+CH3COO]- 392.06885 198.8
[M+Na-2H]- 354.02967 174.5
[M]+ 333.05445 172.0
[M]- 333.05555 172.0
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.