CID 365944

Nsc634087

Structural Information

Molecular Formula
C18H13N3
SMILES
CC1=CC2=C(C=C1)NC3=C4C5=CC=CC=C5NC4=CN=C23
InChI
InChI=1S/C18H13N3/c1-10-6-7-14-12(8-10)17-18(21-14)16-11-4-2-3-5-13(11)20-15(16)9-19-17/h2-9,20-21H,1H3
InChIKey
QFRLATDYDQXTBH-UHFFFAOYSA-N
Compound name
16-methyl-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

271.11096 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11824 160.7
[M+Na]+ 294.10018 175.3
[M-H]- 270.10368 164.1
[M+NH4]+ 289.14478 180.1
[M+K]+ 310.07412 166.1
[M+H-H2O]+ 254.10822 153.2
[M+HCOO]- 316.10916 180.2
[M+CH3COO]- 330.12481 173.5
[M+Na-2H]- 292.08563 168.5
[M]+ 271.11041 164.4
[M]- 271.11151 164.4
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.