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

literature stripe

Patent stripe

patents stripe