CID 70700865

3,6-bis(2,4-dimethyl-1h-pyrrol-1-yl)-1,2,4,5-tetrazine

Structural Information

Molecular Formula
C14H16N6
SMILES
CC1=CC(=CN1C2=NN=C(N=N2)N3C=C(C=C3C)C)C
InChI
InChI=1S/C14H16N6/c1-9-5-11(3)19(7-9)13-15-17-14(18-16-13)20-8-10(2)6-12(20)4/h5-8H,1-4H3
InChIKey
MCBFBEQRHJQQBF-UHFFFAOYSA-N
Compound name
3,6-bis(2,4-dimethylpyrrol-1-yl)-1,2,4,5-tetrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.14365 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15093 162.9
[M+Na]+ 291.13287 176.4
[M-H]- 267.13637 167.2
[M+NH4]+ 286.17747 175.5
[M+K]+ 307.10681 170.6
[M+H-H2O]+ 251.14091 152.2
[M+HCOO]- 313.14185 183.3
[M+CH3COO]- 327.15750 175.2
[M+Na-2H]- 289.11832 164.2
[M]+ 268.14310 167.4
[M]- 268.14420 167.4
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.