CID 210097

Itf 615

Structural Information

Molecular Formula
C18H18N2O5
SMILES
CCCCOC(=O)C1=CC=C(C=C1)N(C2=CC=CC=C2C(=O)O)N=O
InChI
InChI=1S/C18H18N2O5/c1-2-3-12-25-18(23)13-8-10-14(11-9-13)20(19-24)16-7-5-4-6-15(16)17(21)22/h4-11H,2-3,12H2,1H3,(H,21,22)
InChIKey
JJGXBEBQMPGBRI-UHFFFAOYSA-N
Compound name
2-(4-butoxycarbonyl-N-nitrosoanilino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.12158 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.128856 178.0
[M+Na]+ 365.110798 182.7
[M-H]- 341.114304 185.8
[M+NH4]+ 360.155403 190.6
[M+K]+ 381.084738 181.9
[M+H-H2O]+ 325.118840 168.6
[M+HCOO]- 387.119781 203.1
[M+CH3COO]- 401.135431 218.9
[M+Na-2H]- 363.096246 180.4
[M]+ 342.12103142 182.7
[M]- 342.12212858 182.7
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.