CID 3018734

1-(2-chloro-5-nitrophenyl)-3-(3-hydroxypropyl)thiourea

Structural Information

Molecular Formula
C10H12ClN3O3S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])NC(=S)NCCCO)Cl
InChI
InChI=1S/C10H12ClN3O3S/c11-8-3-2-7(14(16)17)6-9(8)13-10(18)12-4-1-5-15/h2-3,6,15H,1,4-5H2,(H2,12,13,18)
InChIKey
FCAWDKNIWLFMLN-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-nitrophenyl)-3-(3-hydroxypropyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

289.02878 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.036056 158.4
[M+Na]+ 312.017998 163.4
[M-H]- 288.021504 160.2
[M+NH4]+ 307.062603 173.0
[M+K]+ 327.991938 154.0
[M+H-H2O]+ 272.026040 157.3
[M+HCOO]- 334.026981 173.4
[M+CH3COO]- 348.042631 192.9
[M+Na-2H]- 310.003446 161.7
[M]+ 289.02823142 158.1
[M]- 289.02932858 158.1
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