CID 2760233

51039-84-0

Structural Information

Molecular Formula
C7H7N3O2S
SMILES
C1=CC=C(C(=C1)NC(=S)N)[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O2S/c8-7(13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H3,8,9,13)
InChIKey
FLGZBEKWHFRZNP-UHFFFAOYSA-N
Compound name
(2-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

197.0259 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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