CID 3078796

1,2-ethanediamine, n,n-dimethyl-n'-(2-nitro-3-thienyl)-, monohydrochloride

Structural Information

Molecular Formula
C8H13N3O2S
SMILES
CN(C)CCNC1=C(SC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O2S/c1-10(2)5-4-9-7-3-6-14-8(7)11(12)13/h3,6,9H,4-5H2,1-2H3
InChIKey
AFRONXIZVBQQHP-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-(2-nitrothiophen-3-yl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.07285 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08013 144.7
[M+Na]+ 238.06207 150.3
[M-H]- 214.06557 149.8
[M+NH4]+ 233.10667 164.6
[M+K]+ 254.03601 145.1
[M+H-H2O]+ 198.07011 142.3
[M+HCOO]- 260.07105 168.2
[M+CH3COO]- 274.08670 187.7
[M+Na-2H]- 236.04752 148.7
[M]+ 215.07230 145.3
[M]- 215.07340 145.3
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.