CID 3075427

180793-94-6

Structural Information

Molecular Formula
C22H17IN4S2
SMILES
C1=CC=C2C(=C1)N(C3=CC=CC=C3S2)CCC4=NN=C(S4)NC5=CC=C(C=C5)I
InChI
InChI=1S/C22H17IN4S2/c23-15-9-11-16(12-10-15)24-22-26-25-21(29-22)13-14-27-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)27/h1-12H,13-14H2,(H,24,26)
InChIKey
NMCYQWYMASWXRJ-UHFFFAOYSA-N
Compound name
N-(4-iodophenyl)-5-(2-phenothiazin-10-ylethyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.99396 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.00124 189.4
[M+Na]+ 550.98318 192.7
[M-H]- 526.98668 189.0
[M+NH4]+ 546.02778 195.8
[M+K]+ 566.95712 189.4
[M+H-H2O]+ 510.99122 177.5
[M+HCOO]- 572.99216 194.8
[M+CH3COO]- 587.00781 194.4
[M+Na-2H]- 548.96863 182.6
[M]+ 527.99341 189.1
[M]- 527.99451 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

No patent data available for this compound.