CID 55908

Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-hexyl-3-hydroxyphenyl ester

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CCCCCCC1=C(C=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N)O
InChI
InChI=1S/C20H25N3O3/c1-2-3-4-5-6-14-9-12-17(13-18(14)24)26-19(25)15-7-10-16(11-8-15)23-20(21)22/h7-13,24H,2-6H2,1H3,(H4,21,22,23)
InChIKey
XEIIETAXJGZDQU-UHFFFAOYSA-N
Compound name
(4-hexyl-3-hydroxyphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

355.1896 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 187.5
[M+Na]+ 378.17882 191.4
[M-H]- 354.18232 192.8
[M+NH4]+ 373.22342 198.8
[M+K]+ 394.15276 187.5
[M+H-H2O]+ 338.18686 178.1
[M+HCOO]- 400.18780 210.6
[M+CH3COO]- 414.20345 222.9
[M+Na-2H]- 376.16427 187.0
[M]+ 355.18905 187.1
[M]- 355.19015 187.1
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