CID 826236

Cbmicro_013752

Structural Information

Molecular Formula
C13H21N7O2
SMILES
CC(C)NC1=NC(=NC(=N1)N(CC(=O)OC)C#N)NC(C)C
InChI
InChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)6-10(21)22-5/h8-9H,6H2,1-5H3,(H2,15,16,17,18,19)
InChIKey
QYAYANIDXCPTDU-UHFFFAOYSA-N
Compound name
methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

307.17566 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18294 170.0
[M+Na]+ 330.16488 174.9
[M-H]- 306.16838 169.5
[M+NH4]+ 325.20948 178.6
[M+K]+ 346.13882 175.8
[M+H-H2O]+ 290.17292 153.0
[M+HCOO]- 352.17386 186.4
[M+CH3COO]- 366.18951 227.2
[M+Na-2H]- 328.15033 171.5
[M]+ 307.17511 166.6
[M]- 307.17621 166.6
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

patents stripe