CID 6413455

Nsc698022

Structural Information

Molecular Formula
C20H19ClN4S
SMILES
CC1=C(N=C(N=N1)N)C/C=C/C(C2=CC=CC=C2)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H19ClN4S/c1-14-18(23-20(22)25-24-14)8-5-9-19(15-6-3-2-4-7-15)26-17-12-10-16(21)11-13-17/h2-7,9-13,19H,8H2,1H3,(H2,22,23,25)/b9-5+
InChIKey
NCHGEEUKGFVBNK-WEVVVXLNSA-N
Compound name
5-[(E)-4-(4-chlorophenyl)sulfanyl-4-phenylbut-2-enyl]-6-methyl-1,2,4-triazin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1019 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10918 188.3
[M+Na]+ 405.09112 196.8
[M-H]- 381.09462 193.3
[M+NH4]+ 400.13572 196.8
[M+K]+ 421.06506 187.1
[M+H-H2O]+ 365.09916 177.9
[M+HCOO]- 427.10010 198.0
[M+CH3COO]- 441.11575 196.9
[M+Na-2H]- 403.07657 189.2
[M]+ 382.10135 190.7
[M]- 382.10245 190.7
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

No patent data available for this compound.