CID 4052823

1-(4-(dimethylamino)phenyl)-3-(4-nitrophenyl)-2-thiourea

Structural Information

Molecular Formula
C15H16N4O2S
SMILES
CN(C)C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H16N4O2S/c1-18(2)13-7-3-11(4-8-13)16-15(22)17-12-5-9-14(10-6-12)19(20)21/h3-10H,1-2H3,(H2,16,17,22)
InChIKey
ZTFJDQSUKGFENB-UHFFFAOYSA-N
Compound name
1-[4-(dimethylamino)phenyl]-3-(4-nitrophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

316.0994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10668 168.2
[M+Na]+ 339.08862 171.8
[M-H]- 315.09212 175.8
[M+NH4]+ 334.13322 181.4
[M+K]+ 355.06256 164.0
[M+H-H2O]+ 299.09666 163.6
[M+HCOO]- 361.09760 190.3
[M+CH3COO]- 375.11325 208.8
[M+Na-2H]- 337.07407 172.8
[M]+ 316.09885 166.3
[M]- 316.09995 166.3
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