CID 47565

Brn 1197222

Structural Information

Molecular Formula
C25H31ClN4O5S
SMILES
CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)C(=O)N1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C25H31ClN4O5S/c1-16(2)27-23(31)34-13-11-29(12-14-35-24(32)28-17(3)4)25(33)30-19-7-5-6-8-21(19)36-22-10-9-18(26)15-20(22)30/h5-10,15-17H,11-14H2,1-4H3,(H,27,31)(H,28,32)
InChIKey
RUHMUXFZTPVWIM-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenothiazine-10-carbonyl)-[2-(propan-2-ylcarbamoyloxy)ethyl]amino]ethyl N-propan-2-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.17035 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.17763 220.8
[M+Na]+ 557.15957 221.9
[M-H]- 533.16307 224.1
[M+NH4]+ 552.20417 227.6
[M+K]+ 573.13351 219.7
[M+H-H2O]+ 517.16761 212.9
[M+HCOO]- 579.16855 227.3
[M+CH3COO]- 593.18420 254.5
[M+Na-2H]- 555.14502 219.9
[M]+ 534.16980 229.6
[M]- 534.17090 229.6
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.