CID 493180

Schembl12604551

Structural Information

Molecular Formula
C20H26Cl2N10O4
SMILES
C1C[N+]2(CCN1C3=C(C(=NC=N3)Cl)[N+](=O)[O-])CC[N+]4(CCN(CC4)C5=C(C(=NC=N5)Cl)[N+](=O)[O-])CC2
InChI
InChI=1S/C20H26Cl2N10O4/c21-17-15(29(33)34)19(25-13-23-17)27-1-5-31(6-2-27)9-11-32(12-10-31)7-3-28(4-8-32)20-16(30(35)36)18(22)24-14-26-20/h13-14H,1-12H2/q+2
InChIKey
UYABBWQZWMBZHX-UHFFFAOYSA-N
Compound name
3,12-bis(6-chloro-5-nitropyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

540.15155 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.15883 214.4
[M+Na]+ 563.14077 211.9
[M-H]- 539.14427 214.0
[M+NH4]+ 558.18537 210.0
[M+K]+ 579.11471 190.2
[M+H-H2O]+ 523.14881 209.1
[M+HCOO]- 585.14975 207.5
[M+CH3COO]- 599.16540 219.1
[M+Na-2H]- 561.12622 225.5
[M]+ 540.15100 199.6
[M]- 540.15210 199.6
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.