CID 16212637

Tin(ii) 2,3-naphthalocyanine

Structural Information

Molecular Formula
C48H24N8Sn
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Sn]N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21
InChI
InChI=1S/C48H24N8.Sn/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;/h1-24H;/q-2;+2
InChIKey
SCYVSSHNBKWAKE-UHFFFAOYSA-N
Compound name
13,26,39,52,53,55,56,57-octaza-54lambda2-stannatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

832.1146 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.12188 182.3
[M+Na]+ 855.10382 185.3
[M-H]- 831.10732 184.3
[M+NH4]+ 850.14842 181.6
[M+K]+ 871.07776 180.6
[M+H-H2O]+ 815.11186 170.1
[M+HCOO]- 877.11280 183.6
[M+CH3COO]- 891.12845 183.7
[M+Na-2H]- 853.08927 181.6
[M]+ 832.11405 186.1
[M]- 832.11515 186.1
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