CID 2392367

2-{[bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C10H15N7O2S
SMILES
CCNC1=NC2=NN=C(N2C(=N1)NCC)SCC(=O)O
InChI
InChI=1S/C10H15N7O2S/c1-3-11-7-13-8(12-4-2)17-9(14-7)15-16-10(17)20-5-6(18)19/h3-5H2,1-2H3,(H,18,19)(H2,11,12,13,14,15)
InChIKey
IARFUFXANITCAE-UHFFFAOYSA-N
Compound name
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.1008 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10808 164.0
[M+Na]+ 320.09002 174.2
[M-H]- 296.09352 162.1
[M+NH4]+ 315.13462 175.4
[M+K]+ 336.06396 169.4
[M+H-H2O]+ 280.09806 155.7
[M+HCOO]- 342.09900 178.9
[M+CH3COO]- 356.11465 204.5
[M+Na-2H]- 318.07547 168.1
[M]+ 297.10025 169.5
[M]- 297.10135 169.5
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.