CID 589333

4-methyl-3-nitrobenzonitrile

Structural Information

Molecular Formula
C8H6N2O2
SMILES
CC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
InChIKey
KOFBNBCOGKLUOM-UHFFFAOYSA-N
Compound name
4-methyl-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

419
Patents

162.04292 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 136.5
[M+Na]+ 185.03214 146.8
[M-H]- 161.03564 140.2
[M+NH4]+ 180.07674 154.6
[M+K]+ 201.00608 140.9
[M+H-H2O]+ 145.04018 128.7
[M+HCOO]- 207.04112 158.5
[M+CH3COO]- 221.05677 186.2
[M+Na-2H]- 183.01759 143.4
[M]+ 162.04237 130.6
[M]- 162.04347 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe