CID 427303

4576-37-8

Structural Information

Molecular Formula
C12H15N5O2
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)C(=O)O)N)N)C
InChI
InChI=1S/C12H15N5O2/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16)
InChIKey
RAMOOOOPHVOJPO-UHFFFAOYSA-N
Compound name
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

261.1226 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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

No patent data available for this compound.