CID 3751882

836-16-8

Structural Information

Molecular Formula
C8H8N4O3S
SMILES
C1=CC(=CC=C1C(=O)NNC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C8H8N4O3S/c9-8(16)11-10-7(13)5-1-3-6(4-2-5)12(14)15/h1-4H,(H,10,13)(H3,9,11,16)
InChIKey
BLVUOQNUPMCZJH-UHFFFAOYSA-N
Compound name
[(4-nitrobenzoyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

240.03171 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03899 144.9
[M+Na]+ 263.02093 149.2
[M-H]- 239.02443 147.8
[M+NH4]+ 258.06553 160.2
[M+K]+ 278.99487 142.2
[M+H-H2O]+ 223.02897 142.0
[M+HCOO]- 285.02991 166.0
[M+CH3COO]- 299.04556 188.0
[M+Na-2H]- 261.00638 149.4
[M]+ 240.03116 140.1
[M]- 240.03226 140.1
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