CID 44401

4-((dimethylamino)methyl)-6-nitro-2-phenyl-5-benzofuranol hydrochloride

Structural Information

Molecular Formula
C17H16N2O4
SMILES
CN(C)CC1=C(C(=CC2=C1C=C(O2)C3=CC=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C17H16N2O4/c1-18(2)10-13-12-8-15(11-6-4-3-5-7-11)23-16(12)9-14(17(13)20)19(21)22/h3-9,20H,10H2,1-2H3
InChIKey
KDAGSXLWFACYHM-UHFFFAOYSA-N
Compound name
4-[(dimethylamino)methyl]-6-nitro-2-phenyl-1-benzofuran-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.111 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11828 170.5
[M+Na]+ 335.10022 178.2
[M-H]- 311.10372 179.9
[M+NH4]+ 330.14482 185.5
[M+K]+ 351.07416 172.1
[M+H-H2O]+ 295.10826 167.5
[M+HCOO]- 357.10920 196.1
[M+CH3COO]- 371.12485 204.3
[M+Na-2H]- 333.08567 177.2
[M]+ 312.11045 173.9
[M]- 312.11155 173.9
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.