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]+ 343.12886 178.0
[M+Na]+ 365.11080 182.7
[M-H]- 341.11430 185.8
[M+NH4]+ 360.15540 190.6
[M+K]+ 381.08474 181.9
[M+H-H2O]+ 325.11884 168.6
[M+HCOO]- 387.11978 203.1
[M+CH3COO]- 401.13543 218.9
[M+Na-2H]- 363.09625 180.4
[M]+ 342.12103 182.7
[M]- 342.12213 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.