CID 752812

Ml354

Structural Information

Molecular Formula
C16H14N2O3
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=C1CO)C3=CC=CC=C3
InChI
InChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
InChIKey
GNJUKVGDCUKDLF-UHFFFAOYSA-N
Compound name
(1-methyl-5-nitro-3-phenylindol-2-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

2
Patents

282.10043 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10771 162.6
[M+Na]+ 305.08965 171.6
[M-H]- 281.09315 168.8
[M+NH4]+ 300.13425 178.6
[M+K]+ 321.06359 162.6
[M+H-H2O]+ 265.09769 159.4
[M+HCOO]- 327.09863 186.5
[M+CH3COO]- 341.11428 193.4
[M+Na-2H]- 303.07510 169.2
[M]+ 282.09988 163.6
[M]- 282.10098 163.6
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.