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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe