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

64
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.