CID 85821503

Carboxyethyl-simetryn

Structural Information

Molecular Formula
C8H13N5O2S
SMILES
CCNC1=NC(=NC(=N1)SC)NCC(=O)O
InChI
InChI=1S/C8H13N5O2S/c1-3-9-6-11-7(10-4-5(14)15)13-8(12-6)16-2/h3-4H2,1-2H3,(H,14,15)(H2,9,10,11,12,13)
InChIKey
KAVCBDNFHDTNIZ-UHFFFAOYSA-N
Compound name
2-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

243.079 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.086276 151.6
[M+Na]+ 266.068218 159.2
[M-H]- 242.071724 150.3
[M+NH4]+ 261.112823 164.5
[M+K]+ 282.042158 155.4
[M+H-H2O]+ 226.076260 143.4
[M+HCOO]- 288.077201 167.4
[M+CH3COO]- 302.092851 194.2
[M+Na-2H]- 264.053666 155.2
[M]+ 243.07845142 153.6
[M]- 243.07954858 153.6
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.