CID 135554473

N,n'-bis(1,2-dihydroxyiminopropyl)hexahydro-1,4-diazepine

Structural Information

Molecular Formula
C11H20N6O4
SMILES
C/C(=N\O)/C(=N\O)/N1CCN(CCC1)/C(=N/O)/C(=N/O)/C
InChI
InChI=1S/C11H20N6O4/c1-8(12-18)10(14-20)16-4-3-5-17(7-6-16)11(15-21)9(2)13-19/h18-21H,3-7H2,1-2H3/b12-8+,13-9+,14-10+,15-11+
InChIKey
CZIICMOGUGPLQO-IBLHVVBDSA-N
Compound name
(NE)-N-[(1E)-1-[4-[(E)-N-hydroxy-C-[(E)-N-hydroxy-C-methylcarbonimidoyl]carbonimidoyl]-1,4-diazepan-1-yl]-1-hydroxyiminopropan-2-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1546 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.16188 167.0
[M+Na]+ 323.14382 167.1
[M-H]- 299.14732 168.8
[M+NH4]+ 318.18842 177.0
[M+K]+ 339.11776 173.6
[M+H-H2O]+ 283.15186 156.4
[M+HCOO]- 345.15280 185.3
[M+CH3COO]- 359.16845 210.7
[M+Na-2H]- 321.12927 167.7
[M]+ 300.15405 159.0
[M]- 300.15515 159.0
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.