CID 5496123

Chembl574315

Structural Information

Molecular Formula
C12H10N6O4
SMILES
C1=C(C=C(C=C1CN=[N+]=[N-])/C(=C/C(=O)C(=O)O)/O)CN=[N+]=[N-]
InChI
InChI=1S/C12H10N6O4/c13-17-15-5-7-1-8(6-16-18-14)3-9(2-7)10(19)4-11(20)12(21)22/h1-4,19H,5-6H2,(H,21,22)/b10-4-
InChIKey
WJUSIYWXQBSQOZ-WMZJFQQLSA-N
Compound name
(Z)-4-[3,5-bis(azidomethyl)phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

302.07635 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08363 163.7
[M+Na]+ 325.06557 166.9
[M-H]- 301.06907 169.2
[M+NH4]+ 320.11017 222.1
[M+K]+ 341.03951 155.9
[M+H-H2O]+ 285.07361 163.7
[M+HCOO]- 347.07455 233.8
[M+CH3COO]- 361.09020 203.8
[M+Na-2H]- 323.05102 172.0
[M]+ 302.07580 158.3
[M]- 302.07690 158.3
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

No patent data available for this compound.