CID 11002545

146464-93-9

Structural Information

Molecular Formula
C18H16N6O2
SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H16N6O2/c1-2-3-12(10-4-6-11(7-5-10)17(25)26)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h1,4-7,9,12H,3,8H2,(H,25,26)(H4,19,20,21,23,24)
InChIKey
YDEZNQPWTMVPCH-UHFFFAOYSA-N
Compound name
4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

348.13348 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14076 185.7
[M+Na]+ 371.12270 194.1
[M-H]- 347.12620 182.6
[M+NH4]+ 366.16730 190.4
[M+K]+ 387.09664 186.4
[M+H-H2O]+ 331.13074 168.5
[M+HCOO]- 393.13168 194.8
[M+CH3COO]- 407.14733 190.9
[M+Na-2H]- 369.10815 186.6
[M]+ 348.13293 177.3
[M]- 348.13403 177.3
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