CID 89900

Isopropyl 3-nitro-p-toluate

Structural Information

Molecular Formula
C11H13NO4
SMILES
CC1=C(C=C(C=C1)C(=O)OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO4/c1-7(2)16-11(13)9-5-4-8(3)10(6-9)12(14)15/h4-7H,1-3H3
InChIKey
RRJBUFUVPLLLJD-UHFFFAOYSA-N
Compound name
propan-2-yl 4-methyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08446 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.091736 146.9
[M+Na]+ 246.073678 153.9
[M-H]- 222.077184 151.0
[M+NH4]+ 241.118283 164.6
[M+K]+ 262.047618 149.2
[M+H-H2O]+ 206.081720 145.6
[M+HCOO]- 268.082661 170.7
[M+CH3COO]- 282.098311 184.9
[M+Na-2H]- 244.059126 151.3
[M]+ 223.08391142 148.0
[M]- 223.08500858 148.0
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

No patent data available for this compound.