CID 9575809

Chembl59867

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CC(C)(C)OC(=O)NC(=O)/C(=N/OC)/C#N
InChI
InChI=1S/C9H13N3O4/c1-9(2,3)16-8(14)11-7(13)6(5-10)12-15-4/h1-4H3,(H,11,13,14)/b12-6+
InChIKey
PZTLLABAWWTSAL-WUXMJOGZSA-N
Compound name
tert-butyl N-[(2E)-2-cyano-2-methoxyiminoacetyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.0906 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 152.5
[M+Na]+ 250.07982 159.2
[M-H]- 226.08332 154.3
[M+NH4]+ 245.12442 168.7
[M+K]+ 266.05376 161.4
[M+H-H2O]+ 210.08786 140.1
[M+HCOO]- 272.08880 172.2
[M+CH3COO]- 286.10445 205.7
[M+Na-2H]- 248.06527 155.6
[M]+ 227.09005 150.3
[M]- 227.09115 150.3
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.