CID 135599797

113597-38-9

Structural Information

Molecular Formula
C17H17N7O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/N=C/3\C(C(=O)N(C(=O)N3C)C)N=O
InChI
InChI=1S/C17H17N7O4/c1-10-12(15(25)24(20-10)11-7-5-4-6-8-11)9-18-19-14-13(21-28)16(26)23(3)17(27)22(14)2/h4-9,13,20H,1-3H3/b18-9+,19-14+
InChIKey
DPEYFRJMMLXZQD-AWIWLPLMSA-N
Compound name
(6E)-1,3-dimethyl-6-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenehydrazinylidene]-5-nitroso-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.13422 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14150 190.3
[M+Na]+ 406.12344 200.2
[M-H]- 382.12694 199.1
[M+NH4]+ 401.16804 199.1
[M+K]+ 422.09738 195.3
[M+H-H2O]+ 366.13148 178.9
[M+HCOO]- 428.13242 213.7
[M+CH3COO]- 442.14807 231.8
[M+Na-2H]- 404.10889 190.7
[M]+ 383.13367 192.4
[M]- 383.13477 192.4
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.