CID 6475503

1-[5-[(e)-2-(4-dimethylaminophenyl)vinyl]-6-methyl-1,2,4-triazin-3-yl]-3-phenyl-thiourea

Structural Information

Molecular Formula
C21H22N6S
SMILES
CC1=C(N=C(N=N1)NC(=S)NC2=CC=CC=C2)/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C21H22N6S/c1-15-19(14-11-16-9-12-18(13-10-16)27(2)3)23-20(26-25-15)24-21(28)22-17-7-5-4-6-8-17/h4-14H,1-3H3,(H2,22,23,24,26,28)/b14-11+
InChIKey
KZDUIBGEOYNBEI-SDNWHVSQSA-N
Compound name
1-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methyl-1,2,4-triazin-3-yl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.16266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16994 194.0
[M+Na]+ 413.15188 200.2
[M-H]- 389.15538 200.9
[M+NH4]+ 408.19648 201.4
[M+K]+ 429.12582 192.5
[M+H-H2O]+ 373.15992 182.3
[M+HCOO]- 435.16086 211.2
[M+CH3COO]- 449.17651 202.2
[M+Na-2H]- 411.13733 196.9
[M]+ 390.16211 194.6
[M]- 390.16321 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.