CID 135465319

Nsc636364

Structural Information

Molecular Formula
C17H12N10O3
SMILES
CC1=CC=C(C=C1)C(=O)C(C2=C(N3C(=N)N=NC3=N2)O)C4=C(N5C(=N)N=NC5=N4)O
InChI
InChI=1S/C17H12N10O3/c1-6-2-4-7(5-3-6)11(28)8(9-12(29)26-14(18)22-24-16(26)20-9)10-13(30)27-15(19)23-25-17(27)21-10/h2-5,8,18-19,29-30H,1H3
InChIKey
PYOCCGVFZDBKDC-UHFFFAOYSA-N
Compound name
2,2-bis(5-hydroxy-3-iminoimidazo[2,1-c][1,2,4]triazol-6-yl)-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.10938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11666 188.4
[M+Na]+ 427.09860 199.5
[M-H]- 403.10210 194.1
[M+NH4]+ 422.14320 196.1
[M+K]+ 443.07254 194.6
[M+H-H2O]+ 387.10664 180.4
[M+HCOO]- 449.10758 204.8
[M+CH3COO]- 463.12323 197.4
[M+Na-2H]- 425.08405 185.6
[M]+ 404.10883 192.2
[M]- 404.10993 192.2
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.