CID 177546073

Dehydrocarboxyethyl-simetryn

Structural Information

Molecular Formula
C8H15N5O2S
SMILES
CCN=C1NC(NC(=NCC(=O)O)N1)SC
InChI
InChI=1S/C8H15N5O2S/c1-3-9-6-11-7(10-4-5(14)15)13-8(12-6)16-2/h8H,3-4H2,1-2H3,(H,14,15)(H3,9,10,11,12,13)
InChIKey
BHQFSOKCRLLTDU-UHFFFAOYSA-N
Compound name
2-[(4-ethylimino-6-methylsulfanyl-1,3,5-triazinan-2-ylidene)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

245.09465 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.10193 155.2
[M+Na]+ 268.08387 159.9
[M-H]- 244.08737 151.3
[M+NH4]+ 263.12847 166.9
[M+K]+ 284.05781 155.0
[M+H-H2O]+ 228.09191 147.5
[M+HCOO]- 290.09285 165.5
[M+CH3COO]- 304.10850 190.2
[M+Na-2H]- 266.06932 155.4
[M]+ 245.09410 149.6
[M]- 245.09520 149.6
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.