CID 452825

131514-93-7

Structural Information

Molecular Formula
C16H18N4O
SMILES
CC1CN2C3=C(CN1CC4=CC=CN4)C=CC=C3NC2=O
InChI
InChI=1S/C16H18N4O/c1-11-8-20-15-12(4-2-6-14(15)18-16(20)21)9-19(11)10-13-5-3-7-17-13/h2-7,11,17H,8-10H2,1H3,(H,18,21)
InChIKey
GFARXPTYPAYTPP-UHFFFAOYSA-N
Compound name
11-methyl-10-(1H-pyrrol-2-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.14807 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 168.0
[M+Na]+ 305.13729 177.8
[M-H]- 281.14079 171.1
[M+NH4]+ 300.18189 182.7
[M+K]+ 321.11123 173.7
[M+H-H2O]+ 265.14533 158.7
[M+HCOO]- 327.14627 183.4
[M+CH3COO]- 341.16192 178.2
[M+Na-2H]- 303.12274 169.9
[M]+ 282.14752 165.5
[M]- 282.14862 165.5
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

No patent data available for this compound.