CID 3001142

181305-57-7

Structural Information

Molecular Formula
C16H17BrN6S
SMILES
CC1=CC2=NN(N=C2C=C1C)CCNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C16H17BrN6S/c1-10-7-13-14(8-11(10)2)22-23(21-13)6-5-18-16(24)20-15-4-3-12(17)9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H2,18,19,20,24)
InChIKey
VHHBIUGQQVIUQZ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.04187 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.04915 173.8
[M+Na]+ 427.03109 187.4
[M-H]- 403.03459 180.2
[M+NH4]+ 422.07569 187.3
[M+K]+ 443.00503 172.6
[M+H-H2O]+ 387.03913 171.4
[M+HCOO]- 449.04007 188.9
[M+CH3COO]- 463.05572 186.2
[M+Na-2H]- 425.01654 179.0
[M]+ 404.04132 196.3
[M]- 404.04242 196.3
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.