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

4
Patents

316.0994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.106676 168.2
[M+Na]+ 339.088618 171.8
[M-H]- 315.092124 175.8
[M+NH4]+ 334.133223 181.4
[M+K]+ 355.062558 164.0
[M+H-H2O]+ 299.096660 163.6
[M+HCOO]- 361.097601 190.3
[M+CH3COO]- 375.113251 208.8
[M+Na-2H]- 337.074066 172.8
[M]+ 316.09885142 166.3
[M]- 316.09994858 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