CID 75799

1,3-benzodioxole-5-methanamine

Structural Information

Molecular Formula
C8H9NO2
SMILES
C1OC2=C(O1)C=C(C=C2)CN
InChI
InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
InChIKey
ZILSBZLQGRBMOR-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3918
Patents

151.06332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 127.6
[M+Na]+ 174.05254 136.0
[M-H]- 150.05604 133.2
[M+NH4]+ 169.09714 148.6
[M+K]+ 190.02648 136.3
[M+H-H2O]+ 134.06058 122.6
[M+HCOO]- 196.06152 150.7
[M+CH3COO]- 210.07717 142.3
[M+Na-2H]- 172.03799 136.5
[M]+ 151.06277 128.1
[M]- 151.06387 128.1
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

patents stripe