CID 44426079

Chembl230200

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC1=CC(=C(C=C1C)/C=C/[N+](=O)[O-])C
InChI
InChI=1S/C11H13NO2/c1-8-6-10(3)11(7-9(8)2)4-5-12(13)14/h4-7H,1-3H3/b5-4+
InChIKey
MRTYGAHXQJJSSR-SNAWJCMRSA-N
Compound name
1,2,4-trimethyl-5-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

191.09464 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 140.5
[M+Na]+ 214.08386 149.2
[M-H]- 190.08736 144.9
[M+NH4]+ 209.12846 160.2
[M+K]+ 230.05780 142.6
[M+H-H2O]+ 174.09190 139.8
[M+HCOO]- 236.09284 165.9
[M+CH3COO]- 250.10849 180.5
[M+Na-2H]- 212.06931 146.4
[M]+ 191.09409 140.5
[M]- 191.09519 140.5
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

No patent data available for this compound.