CID 281706

Nsc134582

Structural Information

Molecular Formula
C18H14N2O4
SMILES
CC1(CC(=NN2C3=CC=CC=C3C4=C2C1=CC=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C18H14N2O4/c1-18(17(23)24)9-13(16(21)22)19-20-14-8-3-2-5-10(14)11-6-4-7-12(18)15(11)20/h2-8H,9H2,1H3,(H,21,22)(H,23,24)
InChIKey
WTCCRCKVOWMZQF-UHFFFAOYSA-N
Compound name
6-methyl-9,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4,8,11,13,15-heptaene-6,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.09537 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10265 174.4
[M+Na]+ 345.08459 184.4
[M-H]- 321.08809 178.0
[M+NH4]+ 340.12919 191.1
[M+K]+ 361.05853 182.8
[M+H-H2O]+ 305.09263 168.2
[M+HCOO]- 367.09357 189.4
[M+CH3COO]- 381.10922 185.0
[M+Na-2H]- 343.07004 179.5
[M]+ 322.09482 175.8
[M]- 322.09592 175.8
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.