CID 135770334

N,n'-bis(1-hydroxyimino-2-oxopropyl)hexahydro-1,4-diazepine semicarbazone

Structural Information

Molecular Formula
C13H24N10O4
SMILES
C/C(=N\NC(=O)N)/C(=N\O)/N1CCN(CCC1)/C(=N/O)/C(=N/NC(=O)N)/C
InChI
InChI=1S/C13H24N10O4/c1-8(16-18-12(14)24)10(20-26)22-4-3-5-23(7-6-22)11(21-27)9(2)17-19-13(15)25/h26-27H,3-7H2,1-2H3,(H3,14,18,24)(H3,15,19,25)/b16-8+,17-9+,20-10+,21-11+
InChIKey
NUJNUWSOQAYBPP-TYEPRFNJSA-N
Compound name
[(E)-[(1E)-1-[4-[(E)-C-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-N-hydroxycarbonimidoyl]-1,4-diazepan-1-yl]-1-hydroxyiminopropan-2-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1982 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20548 189.0
[M+Na]+ 407.18742 186.6
[M-H]- 383.19092 192.9
[M+NH4]+ 402.23202 195.3
[M+K]+ 423.16136 196.4
[M+H-H2O]+ 367.19546 175.4
[M+HCOO]- 429.19640 210.5
[M+CH3COO]- 443.21205 239.9
[M+Na-2H]- 405.17287 187.7
[M]+ 384.19765 178.3
[M]- 384.19875 178.3
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.