CID 300456

Nsc174924

Structural Information

Molecular Formula
C18H18N4O2
SMILES
CC1=CC(=CC=C1)C2NC(=O)N3N2C(=O)NC3C4=CC=CC(=C4)C
InChI
InChI=1S/C18H18N4O2/c1-11-5-3-7-13(9-11)15-19-17(23)22-16(20-18(24)21(15)22)14-8-4-6-12(2)10-14/h3-10,15-16H,1-2H3,(H,19,23)(H,20,24)
InChIKey
UBSUVQRUHUFQSU-UHFFFAOYSA-N
Compound name
1,5-bis(3-methylphenyl)-1,2,5,6-tetrahydro-[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

322.14297 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.15025 179.0
[M+Na]+ 345.13219 188.1
[M-H]- 321.13569 182.9
[M+NH4]+ 340.17679 191.1
[M+K]+ 361.10613 180.7
[M+H-H2O]+ 305.14023 169.7
[M+HCOO]- 367.14117 192.7
[M+CH3COO]- 381.15682 188.3
[M+Na-2H]- 343.11764 175.7
[M]+ 322.14242 175.4
[M]- 322.14352 175.4
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.