CID 6480792

1-[4-(hydroxymethyl)phenyl]-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]thiourea

Structural Information

Molecular Formula
C14H17N5O3S
SMILES
CC1=NC=C(N1CCNC(=S)NC2=CC=C(C=C2)CO)[N+](=O)[O-]
InChI
InChI=1S/C14H17N5O3S/c1-10-16-8-13(19(21)22)18(10)7-6-15-14(23)17-12-4-2-11(9-20)3-5-12/h2-5,8,20H,6-7,9H2,1H3,(H2,15,17,23)
InChIKey
LBUZUIBOPMMZAS-UHFFFAOYSA-N
Compound name
1-[4-(hydroxymethyl)phenyl]-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.10522 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.11250 172.6
[M+Na]+ 358.09444 177.6
[M-H]- 334.09794 176.0
[M+NH4]+ 353.13904 183.8
[M+K]+ 374.06838 168.4
[M+H-H2O]+ 318.10248 168.3
[M+HCOO]- 380.10342 190.9
[M+CH3COO]- 394.11907 203.5
[M+Na-2H]- 356.07989 175.7
[M]+ 335.10467 171.4
[M]- 335.10577 171.4
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

No patent data available for this compound.