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

literature stripe

Patent stripe

patents stripe