CID 447961

[4-(2-amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(3-nitro-phenyl)-amine

Structural Information

Molecular Formula
C14H12N6O2S
SMILES
CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
InChIKey
DYTKVFHLKPDNRW-UHFFFAOYSA-N
Compound name
4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

181
Patents

328.07425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08153 168.2
[M+Na]+ 351.06347 176.0
[M-H]- 327.06697 175.1
[M+NH4]+ 346.10807 178.7
[M+K]+ 367.03741 165.7
[M+H-H2O]+ 311.07151 162.8
[M+HCOO]- 373.07245 188.1
[M+CH3COO]- 387.08810 204.8
[M+Na-2H]- 349.04892 173.7
[M]+ 328.07370 166.4
[M]- 328.07480 166.4
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