CID 6918532

Ncx-701

Structural Information

Molecular Formula
C12H14N2O6
SMILES
CC(=O)NC1=CC=C(C=C1)OC(=O)CCCO[N+](=O)[O-]
InChI
InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)
InChIKey
XTMOQAKCOFLCRZ-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 4-nitrooxybutanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

19
References

296
Patents

282.08517 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.09245 160.3
[M+Na]+ 305.07439 164.8
[M-H]- 281.07789 163.6
[M+NH4]+ 300.11899 174.5
[M+K]+ 321.04833 160.4
[M+H-H2O]+ 265.08243 157.4
[M+HCOO]- 327.08337 185.2
[M+CH3COO]- 341.09902 194.1
[M+Na-2H]- 303.05984 165.6
[M]+ 282.08462 162.4
[M]- 282.08572 162.4
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.