CID 56945144

Picarbutrazox

Structural Information

Molecular Formula
C20H23N7O3
SMILES
CC(C)(C)OC(=O)NC1=CC=CC(=N1)CO/N=C(/C2=CC=CC=C2)\C3=NN=NN3C
InChI
InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-
InChIKey
URHWNXDZOULUHC-ULJHMMPZSA-N
Compound name
tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4859
Patents

409.18625 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.19353 197.5
[M+Na]+ 432.17547 203.0
[M-H]- 408.17897 202.8
[M+NH4]+ 427.22007 202.5
[M+K]+ 448.14941 199.3
[M+H-H2O]+ 392.18351 184.9
[M+HCOO]- 454.18445 216.0
[M+CH3COO]- 468.20010 228.1
[M+Na-2H]- 430.16092 201.9
[M]+ 409.18570 201.1
[M]- 409.18680 201.1
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