CID 499329

Kekule

Structural Information

Molecular Formula
C13H13N7
SMILES
CC1=NC2=CC=CC=C2N=C(C1N=NC3=NC=NN3)C
InChI
InChI=1S/C13H13N7/c1-8-12(18-20-13-14-7-15-19-13)9(2)17-11-6-4-3-5-10(11)16-8/h3-7,12H,1-2H3,(H,14,15,19)
InChIKey
YQFNWIWSMWLQJG-UHFFFAOYSA-N
Compound name
(2,4-dimethyl-3H-1,5-benzodiazepin-3-yl)-(1H-1,2,4-triazol-5-yl)diazene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12323 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13051 162.9
[M+Na]+ 290.11245 172.7
[M-H]- 266.11595 167.8
[M+NH4]+ 285.15705 175.1
[M+K]+ 306.08639 171.7
[M+H-H2O]+ 250.12049 149.9
[M+HCOO]- 312.12143 184.5
[M+CH3COO]- 326.13708 173.9
[M+Na-2H]- 288.09790 170.4
[M]+ 267.12268 161.7
[M]- 267.12378 161.7
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.