CID 30744

4-nitrophenyl 4-guanidinobenzoate

Structural Information

Molecular Formula
C14H12N4O4
SMILES
C1=CC(=CC=C1C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C(N)N
InChI
InChI=1S/C14H12N4O4/c15-14(16)17-10-3-1-9(2-4-10)13(19)22-12-7-5-11(6-8-12)18(20)21/h1-8H,(H4,15,16,17)
InChIKey
CFOQGBUQTOGYKI-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

595
Patents

300.08585 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.09313 163.4
[M+Na]+ 323.07507 167.6
[M-H]- 299.07857 170.5
[M+NH4]+ 318.11967 176.1
[M+K]+ 339.04901 161.5
[M+H-H2O]+ 283.08311 158.9
[M+HCOO]- 345.08405 190.7
[M+CH3COO]- 359.09970 204.4
[M+Na-2H]- 321.06052 168.7
[M]+ 300.08530 159.6
[M]- 300.08640 159.6
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