CID 121221

4-isocyano-1-methyl-2-nitrobenzene

Structural Information

Molecular Formula
C8H6N2O2
SMILES
CC1=C(C=C(C=C1)[N+]#[C-])[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2/c1-6-3-4-7(9-2)5-8(6)10(11)12/h3-5H,1H3
InChIKey
SYOOTANVMYGYGF-UHFFFAOYSA-N
Compound name
4-isocyano-1-methyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

162.04292 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 144.2
[M+Na]+ 185.032138 153.7
[M-H]- 161.035644 146.4
[M+NH4]+ 180.076743 160.8
[M+K]+ 201.006078 142.8
[M+H-H2O]+ 145.040180 140.9
[M+HCOO]- 207.041121 164.5
[M+CH3COO]- 221.056771 179.3
[M+Na-2H]- 183.017586 151.0
[M]+ 162.04237142 135.0
[M]- 162.04346858 135.0
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

patents stripe