CID 2754758

709-72-8

Structural Information

Molecular Formula

C₇H₇N₃O₂S

SMILES

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

InChI

InChI=1S/C7H7N3O2S/c8-7(13)9-5-2-1-3-6(4-5)10(11)12/h1-4H,(H3,8,9,13)

InChIKey

HQEMUQNZGCZHHN-UHFFFAOYSA-N

Compound name

(3-nitrophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 197.0259 Da
Monoisotopic Mass: 1.5
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]+	198.03318	135.3
[M+Na]+	220.01512	141.2
[M-H]-	196.01862	138.5
[M+NH4]+	215.05972	153.0
[M+K]+	235.98906	133.9
[M+H-H2O]+	180.02316	133.2
[M+HCOO]-	242.02410	156.5
[M+CH3COO]-	256.03975	179.3
[M+Na-2H]-	218.00057	140.4
[M]+	197.02535	131.2
[M]-	197.02645	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe