CID 10709035

4-carboxy nevirapine

Structural Information

Molecular Formula
C15H12N4O3
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)C(=O)O
InChI
InChI=1S/C15H12N4O3/c20-14-10-2-1-6-16-12(10)19(8-3-4-8)13-11(18-14)9(15(21)22)5-7-17-13/h1-2,5-8H,3-4H2,(H,18,20)(H,21,22)
InChIKey
WDXCMIDQWGYHIN-UHFFFAOYSA-N
Compound name
2-cyclopropyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

296.09094 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.09822 175.1
[M+Na]+ 319.08016 185.2
[M-H]- 295.08366 177.8
[M+NH4]+ 314.12476 180.7
[M+K]+ 335.05410 182.0
[M+H-H2O]+ 279.08820 165.6
[M+HCOO]- 341.08914 187.8
[M+CH3COO]- 355.10479 183.5
[M+Na-2H]- 317.06561 179.4
[M]+ 296.09039 173.4
[M]- 296.09149 173.4
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

patents stripe