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]+ 244.08628 151.6
[M+Na]+ 266.06822 159.2
[M-H]- 242.07172 150.3
[M+NH4]+ 261.11282 164.5
[M+K]+ 282.04216 155.4
[M+H-H2O]+ 226.07626 143.4
[M+HCOO]- 288.07720 167.4
[M+CH3COO]- 302.09285 194.2
[M+Na-2H]- 264.05367 155.2
[M]+ 243.07845 153.6
[M]- 243.07955 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.