CID 3078773

3-thiophenamine, n-butyl-2-nitro-

Structural Information

Molecular Formula
C8H12N2O2S
SMILES
CCCCNC1=C(SC=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H12N2O2S/c1-2-3-5-9-7-4-6-13-8(7)10(11)12/h4,6,9H,2-3,5H2,1H3
InChIKey
ZKVRCOIETBFZSW-UHFFFAOYSA-N
Compound name
N-butyl-2-nitrothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.06195 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.069226 141.8
[M+Na]+ 223.051168 148.3
[M-H]- 199.054674 145.6
[M+NH4]+ 218.095773 162.2
[M+K]+ 239.025108 141.9
[M+H-H2O]+ 183.059210 140.2
[M+HCOO]- 245.060151 163.9
[M+CH3COO]- 259.075801 179.5
[M+Na-2H]- 221.036616 145.8
[M]+ 200.06140142 142.0
[M]- 200.06249858 142.0
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.