CID 4341145

2-methyl-3-nitrophenyl acetate

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC1=C(C=CC=C1OC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11/h3-5H,1-2H3
InChIKey
XNCSIGUBDMDNJZ-UHFFFAOYSA-N
Compound name
(2-methyl-3-nitrophenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

195.05316 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 137.7
[M+Na]+ 218.04238 145.8
[M-H]- 194.04588 142.1
[M+NH4]+ 213.08698 156.7
[M+K]+ 234.01632 141.2
[M+H-H2O]+ 178.05042 136.7
[M+HCOO]- 240.05136 163.2
[M+CH3COO]- 254.06701 178.0
[M+Na-2H]- 216.02783 144.4
[M]+ 195.05261 138.8
[M]- 195.05371 138.8
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