CID 44147322

94108-98-2

Structural Information

Molecular Formula
C20H21N10O4
SMILES
C/C(=N\N=C\1/C2=C(C=CC(=C2)[N+](=O)[O-])N(N1C)C)/N=NC3=[N+](N(C4=C3C=C(C=C4)[N+](=O)[O-])C)C
InChI
InChI=1S/C20H21N10O4/c1-12(21-23-19-15-10-13(29(31)32)6-8-17(15)25(2)27(19)4)22-24-20-16-11-14(30(33)34)7-9-18(16)26(3)28(20)5/h6-11H,1-5H3/q+1
InChIKey
UBMKJNGRHBOVGF-UHFFFAOYSA-N
Compound name
N-(1,2-dimethyl-5-nitroindazol-2-ium-3-yl)imino-N'-[(E)-(1,2-dimethyl-5-nitroindazol-3-ylidene)amino]ethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.1747 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.18198 209.1
[M+Na]+ 488.16392 215.0
[M-H]- 464.16742 219.8
[M+NH4]+ 483.20852 216.2
[M+K]+ 504.13786 198.7
[M+H-H2O]+ 448.17196 207.8
[M+HCOO]- 510.17290 236.8
[M+CH3COO]- 524.18855 234.3
[M+Na-2H]- 486.14937 222.4
[M]+ 465.17415 211.3
[M]- 465.17525 211.3
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.