CID 135441780

Metfol-b

Structural Information

Molecular Formula
C15H14N6O3
SMILES
CN(CC1=CN=C2C(=N1)C(=O)NC(=N2)N)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H14N6O3/c1-21(10-4-2-8(3-5-10)14(23)24)7-9-6-17-12-11(18-9)13(22)20-15(16)19-12/h2-6H,7H2,1H3,(H,23,24)(H3,16,17,19,20,22)
InChIKey
QHNLFEQJGRZKTK-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

326.11273 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12001 174.9
[M+Na]+ 349.10195 183.5
[M-H]- 325.10545 176.5
[M+NH4]+ 344.14655 182.8
[M+K]+ 365.07589 178.2
[M+H-H2O]+ 309.10999 164.4
[M+HCOO]- 371.11093 192.1
[M+CH3COO]- 385.12658 212.9
[M+Na-2H]- 347.08740 180.7
[M]+ 326.11218 174.3
[M]- 326.11328 174.3
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