CID 3062991

99609-25-3

Structural Information

Molecular Formula
C17H14ClN5O2
SMILES
CC1=NOC(=N1)C2=C3C4CCCN4C(=O)C5=C(N3C=N2)C=CC=C5Cl
InChI
InChI=1S/C17H14ClN5O2/c1-9-20-16(25-21-9)14-15-12-6-3-7-22(12)17(24)13-10(18)4-2-5-11(13)23(15)8-19-14/h2,4-5,8,12H,3,6-7H2,1H3
InChIKey
UAGYCRHOORRVRZ-UHFFFAOYSA-N
Compound name
14-chloro-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.0836 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09088 182.2
[M+Na]+ 378.07282 196.4
[M-H]- 354.07632 189.4
[M+NH4]+ 373.11742 196.2
[M+K]+ 394.04676 192.8
[M+H-H2O]+ 338.08086 171.6
[M+HCOO]- 400.08180 194.0
[M+CH3COO]- 414.09745 193.2
[M+Na-2H]- 376.05827 180.8
[M]+ 355.08305 185.9
[M]- 355.08415 185.9
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.