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]+ 201.06923 141.8
[M+Na]+ 223.05117 148.3
[M-H]- 199.05467 145.6
[M+NH4]+ 218.09577 162.2
[M+K]+ 239.02511 141.9
[M+H-H2O]+ 183.05921 140.2
[M+HCOO]- 245.06015 163.9
[M+CH3COO]- 259.07580 179.5
[M+Na-2H]- 221.03662 145.8
[M]+ 200.06140 142.0
[M]- 200.06250 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.