CID 473976

178979-58-3

Structural Information

Molecular Formula
C14H18N4O2S
SMILES
CC(C)C1=C(N(C(=N1)CN)C)SC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H18N4O2S/c1-9(2)13-14(17(3)12(8-15)16-13)21-11-6-4-5-10(7-11)18(19)20/h4-7,9H,8,15H2,1-3H3
InChIKey
RJBWLAYXKGGABF-UHFFFAOYSA-N
Compound name
[1-methyl-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

306.11505 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.12233 168.9
[M+Na]+ 329.10427 176.2
[M-H]- 305.10777 173.6
[M+NH4]+ 324.14887 182.6
[M+K]+ 345.07821 167.6
[M+H-H2O]+ 289.11231 165.2
[M+HCOO]- 351.11325 186.7
[M+CH3COO]- 365.12890 201.8
[M+Na-2H]- 327.08972 169.4
[M]+ 306.11450 169.3
[M]- 306.11560 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe