CID 407230

14484-50-5

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₂

SMILES

CC1(N=C(N=C(N1C2=CC=C(C=C2)C(=O)O)N)N)C

InChI

InChI=1S/C12H15N5O2/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-7(4-6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16)

InChIKey

QKMLSYAKMRHXSS-UHFFFAOYSA-N

Compound name

4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 4
Patents: 261.1226 Da
Monoisotopic Mass: -0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.12988	160.7
[M+Na]+	284.11182	169.8
[M-H]-	260.11532	162.4
[M+NH4]+	279.15642	174.0
[M+K]+	300.08576	165.7
[M+H-H2O]+	244.11986	152.3
[M+HCOO]-	306.12080	179.3
[M+CH3COO]-	320.13645	199.8
[M+Na-2H]-	282.09727	164.6
[M]+	261.12205	157.6
[M]-	261.12315	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe