CID 33346

26173-48-8

Structural Information

Molecular Formula
C16H15N3O4
SMILES
COC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C16H15N3O4/c1-22-14(20)10-4-8-13(9-5-10)23-15(21)11-2-6-12(7-3-11)19-16(17)18/h2-9H,1H3,(H4,17,18,19)
InChIKey
NIBWPUGZCXNNPC-UHFFFAOYSA-N
Compound name
(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

313.10626 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.113536 171.6
[M+Na]+ 336.095478 176.7
[M-H]- 312.098984 178.8
[M+NH4]+ 331.140083 184.8
[M+K]+ 352.069418 175.1
[M+H-H2O]+ 296.103520 162.5
[M+HCOO]- 358.104461 197.0
[M+CH3COO]- 372.120111 213.7
[M+Na-2H]- 334.080926 173.2
[M]+ 313.10571142 171.3
[M]- 313.10680858 171.3
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