CID 453342

133627-28-8

Structural Information

Molecular Formula
C14H12ClN5O3
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=CC(=C(N=C31)[N+](=O)[O-])Cl)C
InChI
InChI=1S/C14H12ClN5O3/c1-3-19-11-8(5-4-6-16-11)14(21)18(2)10-7-9(15)12(20(22)23)17-13(10)19/h4-7H,3H2,1-2H3
InChIKey
IFKPUHANIFRUNP-UHFFFAOYSA-N
Compound name
6-chloro-2-ethyl-9-methyl-5-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.06287 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07015 174.6
[M+Na]+ 356.05209 185.5
[M-H]- 332.05559 176.9
[M+NH4]+ 351.09669 185.3
[M+K]+ 372.02603 181.0
[M+H-H2O]+ 316.06013 168.5
[M+HCOO]- 378.06107 186.9
[M+CH3COO]- 392.07672 206.6
[M+Na-2H]- 354.03754 182.2
[M]+ 333.06232 174.7
[M]- 333.06342 174.7
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.