CID 3008568

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

Structural Information

Molecular Formula
C11H14ClN3O4S
SMILES
CC(C(C1=C(C=CC(=C1)[N+](=O)[O-])Cl)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C11H14ClN3O4S/c1-7(14(16)17)11(20-5-4-13)9-6-8(15(18)19)2-3-10(9)12/h2-3,6-7,11H,4-5,13H2,1H3
InChIKey
LUDGZARYGMCULL-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-5-nitrophenyl)-2-nitropropyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.03937 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04665 168.5
[M+Na]+ 342.02859 171.6
[M-H]- 318.03209 170.5
[M+NH4]+ 337.07319 180.8
[M+K]+ 358.00253 159.6
[M+H-H2O]+ 302.03663 171.4
[M+HCOO]- 364.03757 182.0
[M+CH3COO]- 378.05322 195.9
[M+Na-2H]- 340.01404 170.3
[M]+ 319.03882 167.0
[M]- 319.03992 167.0
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.