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]+ 343.15468 178.1
[M+Na]+ 365.13662 181.9
[M-H]- 341.14012 176.1
[M+NH4]+ 360.18122 186.2
[M+K]+ 381.11056 178.3
[M+H-H2O]+ 325.14466 168.7
[M+HCOO]- 387.14560 191.6
[M+CH3COO]- 401.16125 216.9
[M+Na-2H]- 363.12207 178.4
[M]+ 342.14685 180.4
[M]- 342.14795 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.