CID 38570018

1209784-87-1

Structural Information

Molecular Formula
C17H19N5O2S2
SMILES
CCOC1=C(C=C(C=C1)C2=NC(=CS2)CSC3=NC(=CC(=N3)N)N)OC
InChI
InChI=1S/C17H19N5O2S2/c1-3-24-12-5-4-10(6-13(12)23-2)16-20-11(8-25-16)9-26-17-21-14(18)7-15(19)22-17/h4-8H,3,9H2,1-2H3,(H4,18,19,21,22)
InChIKey
RCRHRBBNZAVXQG-UHFFFAOYSA-N
Compound name
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

389.09802 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10530 185.1
[M+Na]+ 412.08724 195.1
[M-H]- 388.09074 191.0
[M+NH4]+ 407.13184 194.9
[M+K]+ 428.06118 187.2
[M+H-H2O]+ 372.09528 176.4
[M+HCOO]- 434.09622 197.8
[M+CH3COO]- 448.11187 194.6
[M+Na-2H]- 410.07269 183.7
[M]+ 389.09747 189.6
[M]- 389.09857 189.6
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

patents stripe