CID 386659

Nsc679185

Structural Information

Molecular Formula
C34H28N6O6
SMILES
CC1=C(C=C(C=C1)N2C(N3C(=O)N(C(N3C2=O)C4=CC=C(C=C4)OC)C5=CC(=C(C=C5)C)N=C=O)C6=CC=C(C=C6)OC)N=C=O
InChI
InChI=1S/C34H28N6O6/c1-21-5-11-25(17-29(21)35-19-41)37-31(23-7-13-27(45-3)14-8-23)39-34(44)38(26-12-6-22(2)30(18-26)36-20-42)32(40(39)33(37)43)24-9-15-28(46-4)16-10-24/h5-18,31-32H,1-4H3
InChIKey
VOIIMXSUAHAOAY-UHFFFAOYSA-N
Compound name
2,6-bis(3-isocyanato-4-methylphenyl)-1,5-bis(4-methoxyphenyl)-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.20703 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.21431 251.0
[M+Na]+ 639.19625 258.7
[M-H]- 615.19975 266.5
[M+NH4]+ 634.24085 251.8
[M+K]+ 655.17019 252.3
[M+H-H2O]+ 599.20429 236.8
[M+HCOO]- 661.20523 269.4
[M+CH3COO]- 675.22088 274.6
[M+Na-2H]- 637.18170 243.9
[M]+ 616.20648 257.1
[M]- 616.20758 257.1
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.