CID 11998857

855382-76-2

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CC1=C(C=CC=C1[N+](=O)[O-])CCO

InChI

InChI=1S/C9H11NO3/c1-7-8(5-6-11)3-2-4-9(7)10(12)13/h2-4,11H,5-6H2,1H3

InChIKey

LBOLDCCWPUYOFS-UHFFFAOYSA-N

Compound name

2-(2-methyl-3-nitrophenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 181.0739 Da
Monoisotopic Mass: 2.0
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]+	182.081176	136.3
[M+Na]+	204.063118	144.0
[M-H]-	180.066624	139.1
[M+NH4]+	199.107723	155.2
[M+K]+	220.037058	138.0
[M+H-H2O]+	164.071160	135.6
[M+HCOO]-	226.072101	160.8
[M+CH3COO]-	240.087751	174.1
[M+Na-2H]-	202.048566	143.5
[M]+	181.07335142	135.5
[M]-	181.07444858	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe