CID 9543066

4-amino-2-nitroso-6-nitrotoluene

Structural Information

Molecular Formula

C₇H₇N₃O₃

SMILES

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

InChI

InChI=1S/C7H7N3O3/c1-4-6(9-11)2-5(8)3-7(4)10(12)13/h2-3H,8H2,1H3

InChIKey

JKMIOCMLPAFRQY-UHFFFAOYSA-N

Compound name

4-methyl-3-nitro-5-nitrosoaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 181.04874 Da
Monoisotopic Mass: 0.8
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]+	182.056016	131.9
[M+Na]+	204.037958	140.5
[M-H]-	180.041464	137.4
[M+NH4]+	199.082563	151.2
[M+K]+	220.011898	135.7
[M+H-H2O]+	164.046000	130.2
[M+HCOO]-	226.046941	161.4
[M+CH3COO]-	240.062591	182.6
[M+Na-2H]-	202.023406	140.1
[M]+	181.04819142	131.0
[M]-	181.04928858	131.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.