CID 303582

6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid

Structural Information

Molecular Formula
C14H14N2O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)CCCCCC(=O)O
InChI
InChI=1S/C14H14N2O6/c17-11(18)7-2-1-3-8-15-13(19)9-5-4-6-10(16(21)22)12(9)14(15)20/h4-6H,1-3,7-8H2,(H,17,18)
InChIKey
RDDDCNAVGLYHTA-UHFFFAOYSA-N
Compound name
6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

306.08517 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09245 166.4
[M+Na]+ 329.07439 173.3
[M-H]- 305.07789 168.5
[M+NH4]+ 324.11899 181.2
[M+K]+ 345.04833 166.1
[M+H-H2O]+ 289.08243 164.5
[M+HCOO]- 351.08337 186.9
[M+CH3COO]- 365.09902 196.5
[M+Na-2H]- 327.05984 169.8
[M]+ 306.08462 167.8
[M]- 306.08572 167.8
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

patents stripe