CID 696236

N-(2-thienylmethylene)-1,3-benzodioxol-5-amine

Structural Information

Molecular Formula
C12H9NO2S
SMILES
C1OC2=C(O1)C=C(C=C2)N=CC3=CC=CS3
InChI
InChI=1S/C12H9NO2S/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-7H,8H2
InChIKey
TWKCGCHKEUVNLF-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-1-thiophen-2-ylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

231.0354 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.042676 147.8
[M+Na]+ 254.024618 157.7
[M-H]- 230.028124 159.0
[M+NH4]+ 249.069223 169.0
[M+K]+ 269.998558 157.0
[M+H-H2O]+ 214.032660 143.2
[M+HCOO]- 276.033601 169.7
[M+CH3COO]- 290.049251 162.7
[M+Na-2H]- 252.010066 152.5
[M]+ 231.03485142 152.7
[M]- 231.03594858 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.