CID 133424

Fut 5897

Structural Information

Molecular Formula
C22H19N5O3
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)C(=N)N)OC(=O)C3=CC=C(C=C3)N=C(N)N
InChI
InChI=1S/C22H19N5O3/c23-20(24)15-8-11-18(17(12-15)19(28)13-4-2-1-3-5-13)30-21(29)14-6-9-16(10-7-14)27-22(25)26/h1-12H,(H3,23,24)(H4,25,26,27)
InChIKey
BBOMEVIZSOCTDT-UHFFFAOYSA-N
Compound name
(2-benzoyl-4-carbamimidoylphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

401.1488 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15608 195.4
[M+Na]+ 424.13802 198.1
[M-H]- 400.14152 204.8
[M+NH4]+ 419.18262 203.4
[M+K]+ 440.11196 194.8
[M+H-H2O]+ 384.14606 184.5
[M+HCOO]- 446.14700 220.1
[M+CH3COO]- 460.16265 238.2
[M+Na-2H]- 422.12347 195.0
[M]+ 401.14825 190.2
[M]- 401.14935 190.2
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