CID 379472

Nsc664026

Structural Information

Molecular Formula
C12H13N3
SMILES
C1CC2CC1NC3=NC4=CC=CC=C4N23
InChI
InChI=1S/C12H13N3/c1-2-4-11-10(3-1)14-12-13-8-5-6-9(7-8)15(11)12/h1-4,8-9H,5-7H2,(H,13,14)
InChIKey
XNFOQALYCRDBLT-UHFFFAOYSA-N
Compound name
2,9,11-triazatetracyclo[10.2.1.02,10.03,8]pentadeca-3,5,7,9-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.11095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.11823 141.9
[M+Na]+ 222.10017 151.8
[M-H]- 198.10367 141.9
[M+NH4]+ 217.14477 163.8
[M+K]+ 238.07411 146.4
[M+H-H2O]+ 182.10821 134.6
[M+HCOO]- 244.10915 158.1
[M+CH3COO]- 258.12480 154.0
[M+Na-2H]- 220.08562 148.2
[M]+ 199.11040 140.5
[M]- 199.11150 140.5
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.