CID 3032394

Dinitro-o-cresol

Structural Information

Molecular Formula

C₇H₆N₂O₅

SMILES

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

InChI

InChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3

InChIKey

IUOFDOCUNLJHFO-UHFFFAOYSA-N

Compound name

2-methyl-3,4-dinitrophenol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 640
Patents: 198.02766 Da
Monoisotopic Mass: 1.6
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]+	199.03494	140.6
[M+Na]+	221.01688	153.9
[M+NH4]+	216.06148	147.6
[M+K]+	236.99082	160.3
[M-H]-	197.02038	144.0
[M+Na-2H]-	219.00233	145.3
[M]+	198.02711	143.1
[M]-	198.02821	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe