CID 261482

1-methyl-4-(2-nitroprop-1-en-1-yl)benzene

Structural Information

Molecular Formula
C10H11NO2
SMILES
CC1=CC=C(C=C1)C=C(C)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO2/c1-8-3-5-10(6-4-8)7-9(2)11(12)13/h3-7H,1-2H3
InChIKey
JEKFDNFWPBWEKO-UHFFFAOYSA-N
Compound name
1-methyl-4-(2-nitroprop-1-enyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

177.07898 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08626 137.1
[M+Na]+ 200.06820 144.1
[M-H]- 176.07170 140.9
[M+NH4]+ 195.11280 156.6
[M+K]+ 216.04214 138.1
[M+H-H2O]+ 160.07624 136.1
[M+HCOO]- 222.07718 161.8
[M+CH3COO]- 236.09283 175.9
[M+Na-2H]- 198.05365 143.5
[M]+ 177.07843 135.3
[M]- 177.07953 135.3
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