CID 3044894

Brn 1144509

Structural Information

Molecular Formula
C9H8ClN5O2
SMILES
C1C(CN2C(=CN=C2C3=NC=CN31)[N+](=O)[O-])Cl
InChI
InChI=1S/C9H8ClN5O2/c10-6-4-13-2-1-11-8(13)9-12-3-7(15(16)17)14(9)5-6/h1-3,6H,4-5H2
InChIKey
UISHIOPQBIOTCT-UHFFFAOYSA-N
Compound name
8-chloro-5-nitro-3,6,10,13-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.03665 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.043926 152.4
[M+Na]+ 276.025868 163.3
[M-H]- 252.029374 155.3
[M+NH4]+ 271.070473 169.0
[M+K]+ 291.999808 158.7
[M+H-H2O]+ 236.033910 146.7
[M+HCOO]- 298.034851 168.8
[M+CH3COO]- 312.050501 188.2
[M+Na-2H]- 274.011316 159.7
[M]+ 253.03610142 151.5
[M]- 253.03719858 151.5
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.