CID 55726

Brn 6443515

Structural Information

Molecular Formula
C20H17N5O2
SMILES
C1CCN(C1)C2=CC=CC3=C2C=NN4C3=NN=C4C5=CC=C(C=C5)C(=O)O
InChI
InChI=1S/C20H17N5O2/c26-20(27)14-8-6-13(7-9-14)18-22-23-19-15-4-3-5-17(24-10-1-2-11-24)16(15)12-21-25(18)19/h3-9,12H,1-2,10-11H2,(H,26,27)
InChIKey
LRDBDZUNGQUKAA-UHFFFAOYSA-N
Compound name
4-(7-pyrrolidin-1-yl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1382 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14548 183.8
[M+Na]+ 382.12742 193.0
[M-H]- 358.13092 188.8
[M+NH4]+ 377.17202 193.8
[M+K]+ 398.10136 185.9
[M+H-H2O]+ 342.13546 172.5
[M+HCOO]- 404.13640 198.1
[M+CH3COO]- 418.15205 192.8
[M+Na-2H]- 380.11287 184.7
[M]+ 359.13765 183.8
[M]- 359.13875 183.8
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.