CID 90229466

Schembl15809035

Structural Information

Molecular Formula
C19H18N4O3
SMILES
COC(=O)C1=CC=C(C=C1)CN=C(N)N/N=C/C2=CC3=CC=CC=C3O2
InChI
InChI=1S/C19H18N4O3/c1-25-18(24)14-8-6-13(7-9-14)11-21-19(20)23-22-12-16-10-15-4-2-3-5-17(15)26-16/h2-10,12H,11H2,1H3,(H3,20,21,23)/b22-12+
InChIKey
WGIBSILJKFPWDM-WSDLNYQXSA-N
Compound name
methyl 4-[[[amino-[(2E)-2-(1-benzofuran-2-ylmethylidene)hydrazinyl]methylidene]amino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.13788 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14516 182.2
[M+Na]+ 373.12710 188.3
[M-H]- 349.13060 193.0
[M+NH4]+ 368.17170 196.3
[M+K]+ 389.10104 186.2
[M+H-H2O]+ 333.13514 172.7
[M+HCOO]- 395.13608 211.5
[M+CH3COO]- 409.15173 224.4
[M+Na-2H]- 371.11255 187.9
[M]+ 350.13733 185.9
[M]- 350.13843 185.9
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