CID 18766058

(2-methyl-5-nitrophenyl)thiourea

Structural Information

Molecular Formula

C₈H₉N₃O₂S

SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])NC(=S)N

InChI

InChI=1S/C8H9N3O2S/c1-5-2-3-6(11(12)13)4-7(5)10-8(9)14/h2-4H,1H3,(H3,9,10,14)

InChIKey

BOZLXCILDJZHSR-UHFFFAOYSA-N

Compound name

(2-methyl-5-nitrophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 211.04155 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	212.04883	140.4
[M+Na]+	234.03077	150.9
[M+NH4]+	229.07537	148.1
[M+K]+	250.00471	146.9
[M-H]-	210.03427	144.2
[M+Na-2H]-	232.01622	145.6
[M]+	211.04100	143.0
[M]-	211.04210	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe