CID 691969

5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-amine

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CC2=CN=C(S2)N
InChI
InChI=1S/C10H9N3O2S/c11-10-12-6-9(16-10)5-7-2-1-3-8(4-7)13(14)15/h1-4,6H,5H2,(H2,11,12)
InChIKey
BRNYFWHUSAMSFB-UHFFFAOYSA-N
Compound name
5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

235.04155 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04883 147.0
[M+Na]+ 258.03077 154.8
[M-H]- 234.03427 152.9
[M+NH4]+ 253.07537 164.4
[M+K]+ 274.00471 146.7
[M+H-H2O]+ 218.03881 144.2
[M+HCOO]- 280.03975 168.5
[M+CH3COO]- 294.05540 184.0
[M+Na-2H]- 256.01622 151.4
[M]+ 235.04100 145.5
[M]- 235.04210 145.5
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