CID 3008574

2-[1-(2,6-dichloro-3-nitro-phenyl)-2-nitro-butyl]sulfanylethanamine

Structural Information

Molecular Formula
C12H15Cl2N3O4S
SMILES
CCC(C(C1=C(C=CC(=C1Cl)[N+](=O)[O-])Cl)SCCN)[N+](=O)[O-]
InChI
InChI=1S/C12H15Cl2N3O4S/c1-2-8(16(18)19)12(22-6-5-15)10-7(13)3-4-9(11(10)14)17(20)21/h3-4,8,12H,2,5-6,15H2,1H3
InChIKey
MVIOYGUGEZNXCV-UHFFFAOYSA-N
Compound name
2-[1-(2,6-dichloro-3-nitrophenyl)-2-nitrobutyl]sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.01602 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.02330 179.4
[M+Na]+ 390.00524 182.3
[M-H]- 366.00874 180.6
[M+NH4]+ 385.04984 190.3
[M+K]+ 405.97918 169.6
[M+H-H2O]+ 350.01328 183.6
[M+HCOO]- 412.01422 187.7
[M+CH3COO]- 426.02987 204.1
[M+Na-2H]- 387.99069 179.3
[M]+ 367.01547 179.6
[M]- 367.01657 179.6
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.