CID 77461001

Ag-636

Structural Information

Molecular Formula
C21H17N3O2
SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C3=CC(=C4C(=C3)N=NN4C)C(=O)O
InChI
InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
InChIKey
GSBZRCGZLMBSNY-UHFFFAOYSA-N
Compound name
3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

343.13208 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13936 182.8
[M+Na]+ 366.12130 193.7
[M-H]- 342.12480 189.7
[M+NH4]+ 361.16590 194.2
[M+K]+ 382.09524 186.5
[M+H-H2O]+ 326.12934 172.4
[M+HCOO]- 388.13028 201.8
[M+CH3COO]- 402.14593 193.6
[M+Na-2H]- 364.10675 185.3
[M]+ 343.13153 185.7
[M]- 343.13263 185.7
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

patents stripe