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

69
Patents

197.0259 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.033176 135.3
[M+Na]+ 220.015118 141.2
[M-H]- 196.018624 138.5
[M+NH4]+ 215.059723 153.0
[M+K]+ 235.989058 133.9
[M+H-H2O]+ 180.023160 133.2
[M+HCOO]- 242.024101 156.5
[M+CH3COO]- 256.039751 179.3
[M+Na-2H]- 218.000566 140.4
[M]+ 197.02535142 131.2
[M]- 197.02644858 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