CID 674135

Trans-4-methyl-beta-nitrostyrene

Structural Information

Molecular Formula
C9H9NO2
SMILES
CC1=CC=C(C=C1)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
InChIKey
JSPNBERPFLONRX-VOTSOKGWSA-N
Compound name
1-methyl-4-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

220
Patents

163.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 132.6
[M+Na]+ 186.052538 140.3
[M-H]- 162.056044 136.5
[M+NH4]+ 181.097143 152.7
[M+K]+ 202.026478 134.1
[M+H-H2O]+ 146.060580 131.7
[M+HCOO]- 208.061521 158.6
[M+CH3COO]- 222.077171 172.1
[M+Na-2H]- 184.037986 140.7
[M]+ 163.06277142 131.1
[M]- 163.06386858 131.1
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