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]+ 254.04393 152.4
[M+Na]+ 276.02587 163.3
[M-H]- 252.02937 155.3
[M+NH4]+ 271.07047 169.0
[M+K]+ 291.99981 158.7
[M+H-H2O]+ 236.03391 146.7
[M+HCOO]- 298.03485 168.8
[M+CH3COO]- 312.05050 188.2
[M+Na-2H]- 274.01132 159.7
[M]+ 253.03610 151.5
[M]- 253.03720 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.