CID 3033984

Acetiamine

Structural Information

Molecular Formula
C16H22N4O4S
SMILES
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C)\SC(=O)C)/C
InChI
InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10-
InChIKey
ISIPQAHMLLFSFR-GDNBJRDFSA-N
Compound name
[(Z)-3-acetylsulfanyl-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]pent-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

564
Patents

366.13617 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.143446 186.2
[M+Na]+ 389.125388 190.4
[M-H]- 365.128894 187.6
[M+NH4]+ 384.169993 196.0
[M+K]+ 405.099328 188.3
[M+H-H2O]+ 349.133430 177.2
[M+HCOO]- 411.134371 200.0
[M+CH3COO]- 425.150021 222.9
[M+Na-2H]- 387.110836 182.1
[M]+ 366.13562142 191.4
[M]- 366.13671858 191.4
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

patents stripe