CID 3035443

Gea 3162

Structural Information

Molecular Formula
C7H4Cl2N4O
SMILES
C1=CC(=C(C=C1[N+]2=NOC(=N)[N-]2)Cl)Cl
InChI
InChI=1S/C7H4Cl2N4O/c8-5-2-1-4(3-6(5)9)13-11-7(10)14-12-13/h1-3,10H
InChIKey
VXGYFEOSZYEJBK-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-1-oxa-2-aza-3-azonia-4-azanidacyclopent-2-en-5-imine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

36
References

71
Patents

229.97621 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98349 146.0
[M+Na]+ 252.96543 156.6
[M-H]- 228.96893 147.4
[M+NH4]+ 248.01003 160.1
[M+K]+ 268.93937 146.9
[M+H-H2O]+ 212.97347 142.9
[M+HCOO]- 274.97441 158.2
[M+CH3COO]- 288.99006 177.4
[M+Na-2H]- 250.95088 153.5
[M]+ 229.97566 144.9
[M]- 229.97676 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe