CID 177546081

Atrazine-gsh-conjugate

Structural Information

Molecular Formula
C13H22N6O3S
SMILES
CCNC1=NC(=NC(=N1)SCCC(=O)NCC(=O)O)NC(C)C
InChI
InChI=1S/C13H22N6O3S/c1-4-14-11-17-12(16-8(2)3)19-13(18-11)23-6-5-9(20)15-7-10(21)22/h8H,4-7H2,1-3H3,(H,15,20)(H,21,22)(H2,14,16,17,18,19)
InChIKey
GOJNKIKCITVQDE-UHFFFAOYSA-N
Compound name
2-[3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

342.1474 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.154676 178.1
[M+Na]+ 365.136618 181.9
[M-H]- 341.140124 176.1
[M+NH4]+ 360.181223 186.2
[M+K]+ 381.110558 178.3
[M+H-H2O]+ 325.144660 168.7
[M+HCOO]- 387.145601 191.6
[M+CH3COO]- 401.161251 216.9
[M+Na-2H]- 363.122066 178.4
[M]+ 342.14685142 180.4
[M]- 342.14794858 180.4
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.