CID 108936

60388-24-1

Structural Information

Molecular Formula
C18H17F3N4S
SMILES
CCN(CC)C1=CC=C(C=C1)N=NC2=NC3=C(C=CC=C3S2)C(F)(F)F
InChI
InChI=1S/C18H17F3N4S/c1-3-25(4-2)13-10-8-12(9-11-13)23-24-17-22-16-14(18(19,20)21)6-5-7-15(16)26-17/h5-11H,3-4H2,1-2H3
InChIKey
HCFZMHXNPZYQJZ-UHFFFAOYSA-N
Compound name
N,N-diethyl-4-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]diazenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

378.1126 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11988 185.2
[M+Na]+ 401.10182 194.9
[M-H]- 377.10532 192.2
[M+NH4]+ 396.14642 200.7
[M+K]+ 417.07576 189.8
[M+H-H2O]+ 361.10986 173.3
[M+HCOO]- 423.11080 205.6
[M+CH3COO]- 437.12645 230.1
[M+Na-2H]- 399.08727 188.7
[M]+ 378.11205 189.1
[M]- 378.11315 189.1
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