CID 493183

3,12-bis(6-chloro-2-methylsulfanyl-5-nitro-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane

Structural Information

Molecular Formula
C22H30Cl2N10O4S2
SMILES
CSC1=NC(=C(C(=N1)Cl)[N+](=O)[O-])N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=C(C(=NC(=N5)SC)Cl)[N+](=O)[O-])CC3
InChI
InChI=1S/C22H30Cl2N10O4S2/c1-39-21-25-17(23)15(31(35)36)19(27-21)29-3-7-33(8-4-29)11-13-34(14-12-33)9-5-30(6-10-34)20-16(32(37)38)18(24)26-22(28-20)40-2/h3-14H2,1-2H3/q+2
InChIKey
RODCZXTXUQGYOL-UHFFFAOYSA-N
Compound name
3,12-bis(6-chloro-2-methylsulfanyl-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

0
Patents

632.127 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.13428 213.4
[M+Na]+ 655.11622 210.2
[M-H]- 631.11972 212.7
[M+NH4]+ 650.16082 207.3
[M+K]+ 671.09016 188.2
[M+H-H2O]+ 615.12426 212.4
[M+HCOO]- 677.12520 199.0
[M+CH3COO]- 691.14085 231.6
[M+Na-2H]- 653.10167 223.8
[M]+ 632.12645 200.1
[M]- 632.12755 200.1
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.