CID 5159032
105394-74-9
Structural Information
- Molecular Formula
- C18H21N3O8S
- SMILES
- C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S
- InChI
- InChI=1S/C18H21N3O8S/c22-15(23)7-20(8-16(24)25)6-14(21(9-17(26)27)10-18(28)29)5-12-1-3-13(4-2-12)19-11-30/h1-4,14H,5-10H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)
- InChIKey
- VHMWJVAFPCGUTJ-UHFFFAOYSA-N
- Compound name
- 2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 440.11223 | 198.6 |
[M+Na]+ | 462.09417 | 197.5 |
[M-H]- | 438.09767 | 198.8 |
[M+NH4]+ | 457.13877 | 204.7 |
[M+K]+ | 478.06811 | 197.2 |
[M+H-H2O]+ | 422.10221 | 189.5 |
[M+HCOO]- | 484.10315 | 211.6 |
[M+CH3COO]- | 498.11880 | 234.3 |
[M+Na-2H]- | 460.07962 | 193.7 |
[M]+ | 439.10440 | 202.4 |
[M]- | 439.10550 | 202.4 |